3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate

C162H154F5N17O30S6 — CID 160646293

IUPAC3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate
SMILESCC(C)Sc1nc2sccn2c1C=O.CN1CCN(c2ccc(C=O)cc2)CC1.CN1CCOc2cc(C=O)ccc21.CSCCC=O.CSc1ccc(C=O)cc1.Cc1c(C=O)sc2ccccc12.Cc1noc(C)c1C=O.Cn1c(C=O)nc2ccccc21.NSc1ccc(-c2ccc(C=O)o2)cc1.Nc1cnccc1C=O.O.O.O=Cc1cc(F)cc2c1OCOC2.O=Cc1cc(F)ccc1F.O=Cc1ccc2c(c1)OCCO2.O=Cc1cccc(F)c1F.O=Cc1cccn1-c1ncccn1.O=Cc1ccco1.O=Cc1ccnc2ccccc12.O=Cc1cnc2ccccc2c1.[H]/N=C(\C(=CO)C(C)=O)c1ccccc1
InChIInChI=1S/C12H16N2O.C11H9NO2S.C11H11NO2.C10H11NO2.2C10H7NO.C10H8OS.C9H7FO3.C9H7N3O.C9H10N2OS2.C9H8N2O.C9H8O3.C8H8OS.2C7H4F2O.C6H6N2O.C6H7NO2.C5H4O2.C4H8OS.2H2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12;12-15-10-4-1-8(2-5-10)11-6-3-9(7-13)14-11;1-8(14)10(7-13)11(12)9-5-3-2-4-6-9;1-11-4-5-13-10-6-8(7-12)2-3-9(10)11;12-7-8-5-9-3-1-2-4-10(9)11-6-8;12-7-8-5-6-11-10-4-2-1-3-9(8)10;1-7-8-4-2-3-5-9(8)12-10(7)6-11;10-8-1-6(3-11)9-7(2-8)4-12-5-13-9;13-7-8-3-1-6-12(8)9-10-4-2-5-11-9;1-6(2)14-8-7(5-12)11-3-4-13-9(11)10-8;1-11-8-5-3-2-4-7(8)10-9(11)6-12;10-6-7-1-2-8-9(5-7)12-4-3-11-8;1-10-8-4-2-7(6-9)3-5-8;8-6-1-2-7(9)5(3-6)4-10;8-6-3-1-2-5(4-10)7(6)9;7-6-3-8-2-1-5(6)4-9;1-4-6(3-8)5(2)9-7-4;6-4-5-2-1-3-7-5;1-6-4-2-3-5;;/h2-5,10H,6-9H2,1H3;1-7H,12H2;2-7,12-13H,1H3;2-3,6-7H,4-5H2,1H3;2*1-7H;2-6H,1H3;1-3H,4-5H2;1-7H;3-6H,1-2H3;2-6H,1H3;1-2,5-6H,3-4H2;2-6H,1H3;2*1-4H;1-4H,7H2;3H,1-2H3;1-4H;3H,2,4H2,1H3;2*1H2/b;;10-7?,12-11-;;;;;;;;;;;;;;;;;;
InChIKeyPTBUMMLCHVPHDU-QKKPLGEMSA-N
MW3106.49 g/mol
LogP30.19
Rot. Bonds30

About 3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate

3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate (PubChem CID 160646293) has the molecular formula C162H154F5N17O30S6 and a molecular weight of 3106.49 g/mol. Its IUPAC name is 3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate.

Molecular Properties

Compound Name3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate
PubChem CID160646293
Molecular FormulaC162H154F5N17O30S6
Molecular Weight3106.49 g/mol
Exact Mass3103.93
IUPAC Name3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate
SMILESCC(C)Sc1nc2sccn2c1C=O.CN1CCN(c2ccc(C=O)cc2)CC1.CN1CCOc2cc(C=O)ccc21.CSCCC=O.CSc1ccc(C=O)cc1.Cc1c(C=O)sc2ccccc12.Cc1noc(C)c1C=O.Cn1c(C=O)nc2ccccc21.NSc1ccc(-c2ccc(C=O)o2)cc1.Nc1cnccc1C=O.O.O.O=Cc1cc(F)cc2c1OCOC2.O=Cc1cc(F)ccc1F.O=Cc1ccc2c(c1)OCCO2.O=Cc1cccc(F)c1F.O=Cc1cccn1-c1ncccn1.O=Cc1ccco1.O=Cc1ccnc2ccccc12.O=Cc1cnc2ccccc2c1.[H]/N=C(\C(=CO)C(C)=O)c1ccccc1
InChIInChI=1S/C12H16N2O.C11H9NO2S.C11H11NO2.C10H11NO2.2C10H7NO.C10H8OS.C9H7FO3.C9H7N3O.C9H10N2OS2.C9H8N2O.C9H8O3.C8H8OS.2C7H4F2O.C6H6N2O.C6H7NO2.C5H4O2.C4H8OS.2H2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12;12-15-10-4-1-8(2-5-10)11-6-3-9(7-13)14-11;1-8(14)10(7-13)11(12)9-5-3-2-4-6-9;1-11-4-5-13-10-6-8(7-12)2-3-9(10)11;12-7-8-5-9-3-1-2-4-10(9)11-6-8;12-7-8-5-6-11-10-4-2-1-3-9(8)10;1-7-8-4-2-3-5-9(8)12-10(7)6-11;10-8-1-6(3-11)9-7(2-8)4-12-5-13-9;13-7-8-3-1-6-12(8)9-10-4-2-5-11-9;1-6(2)14-8-7(5-12)11-3-4-13-9(11)10-8;1-11-8-5-3-2-4-7(8)10-9(11)6-12;10-6-7-1-2-8-9(5-7)12-4-3-11-8;1-10-8-4-2-7(6-9)3-5-8;8-6-1-2-7(9)5(3-6)4-10;8-6-3-1-2-5(4-10)7(6)9;7-6-3-8-2-1-5(6)4-9;1-4-6(3-8)5(2)9-7-4;6-4-5-2-1-3-7-5;1-6-4-2-3-5;;/h2-5,10H,6-9H2,1H3;1-7H,12H2;2-7,12-13H,1H3;2-3,6-7H,4-5H2,1H3;2*1-7H;2-6H,1H3;1-3H,4-5H2;1-7H;3-6H,1-2H3;2-6H,1H3;1-2,5-6H,3-4H2;2-6H,1H3;2*1-4H;1-4H,7H2;3H,1-2H3;1-4H;3H,2,4H2,1H3;2*1H2/b;;10-7?,12-11-;;;;;;;;;;;;;;;;;;
InChIKeyPTBUMMLCHVPHDU-QKKPLGEMSA-N
XLogP30.19
TPSA696.13 Ų
H-Bond Donors4
H-Bond Acceptors51
Rotatable Bonds30
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003106.49
LogP ≤ 530.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate with MolForge

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Related Compounds

1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline
CID 159161480
3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;3-methyl-2-propan-2-yl-1-benzothiophene;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methylsulfanyl-4-propan-2-ylbenzene;2-phenyl-5-propan-2-yl-1,3-thiazole;3-(3-propan-2-ylphenyl)pyridine;3-(4-propan-2-ylphenyl)pyridine;4-(2-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline
CID 159449981
1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;3-methyl-2-propan-2-yl-1-benzothiophene;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;2-phenyl-5-propan-2-yl-1,3-thiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;4-(2-propan-2-ylphenyl)pyridine;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline
CID 159507647
3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;3-methyl-2-propan-2-yl-1-benzothiophene;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;2-phenyl-5-propan-2-yl-1,3-thiazole;3-(3-propan-2-ylphenyl)pyridine;4-(2-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline
CID 160500442

Frequently Asked Questions

What is the IUPAC name of 3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate?
The IUPAC name of 3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate (CID 160646293) is 3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate.
What is the SMILES notation for 3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate?
The canonical SMILES for 3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate is CC(C)Sc1nc2sccn2c1C=O.CN1CCN(c2ccc(C=O)cc2)CC1.CN1CCOc2cc(C=O)ccc21.CSCCC=O.CSc1ccc(C=O)cc1.Cc1c(C=O)sc2ccccc12.Cc1noc(C)c1C=O.Cn1c(C=O)nc2ccccc21.NSc1ccc(-c2ccc(C=O)o2)cc1.Nc1cnccc1C=O.O.O.O=Cc1cc(F)cc2c1OCOC2.O=Cc1cc(F)ccc1F.O=Cc1ccc2c(c1)OCCO2.O=Cc1cccc(F)c1F.O=Cc1cccn1-c1ncccn1.O=Cc1ccco1.O=Cc1ccnc2ccccc12.O=Cc1cnc2ccccc2c1.[H]/N=C(\C(=CO)C(C)=O)c1ccccc1.
What is the InChIKey of 3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate?
The InChIKey is PTBUMMLCHVPHDU-QKKPLGEMSA-N. The full InChI is InChI=1S/C12H16N2O.C11H9NO2S.C11H11NO2.C10H11NO2.2C10H7NO.C10H8OS.C9H7FO3.C9H7N3O.C9H10N2OS2.C9H8N2O.C9H8O3.C8H8OS.2C7H4F2O.C6H6N2O.C6H7NO2.C5H4O2.C4H8OS.2H2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12;12-15-10-4-1-8(2-5-10)11-6-3-9(7-13)14-11;1-8(14)10(7-13)11(12)9-5-3-2-4-6-9;1-11-4-5-13-10-6-8(7-12)2-3-9(10)11;12-7-8-5-9-3-1-2-4-10(9)11-6-8;12-7-8-5-6-11-10-4-2-1-3-9(8)10;1-7-8-4-2-3-5-9(8)12-10(7)6-11;10-8-1-6(3-11)9-7(2-8)4-12-5-13-9;13-7-8-3-1-6-12(8)9-10-4-2-5-11-9;1-6(2)14-8-7(5-12)11-3-4-13-9(11)10-8;1-11-8-5-3-2-4-7(8)10-9(11)6-12;10-6-7-1-2-8-9(5-7)12-4-3-11-8;1-10-8-4-2-7(6-9)3-5-8;8-6-1-2-7(9)5(3-6)4-10;8-6-3-1-2-5(4-10)7(6)9;7-6-3-8-2-1-5(6)4-9;1-4-6(3-8)5(2)9-7-4;6-4-5-2-1-3-7-5;1-6-4-2-3-5;;/h2-5,10H,6-9H2,1H3;1-7H,12H2;2-7,12-13H,1H3;2-3,6-7H,4-5H2,1H3;2*1-7H;2-6H,1H3;1-3H,4-5H2;1-7H;3-6H,1-2H3;2-6H,1H3;1-2,5-6H,3-4H2;2-6H,1H3;2*1-4H;1-4H,7H2;3H,1-2H3;1-4H;3H,2,4H2,1H3;2*1H2/b;;10-7?,12-11-;;;;;;;;;;;;;;;;;;.
What are the key properties of 3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate?
3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate has a molecular weight of 3106.49 g/mol, XLogP of 30.19, 30 rotatable bonds, 4 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopyridine-4-carbaldehyde;5-(4-aminosulfanylphenyl)furan-2-carbaldehyde;3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one;2,3-difluorobenzaldehyde;2,5-difluorobenzaldehyde;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;3,5-dimethyl-1,2-oxazole-4-carbaldehyde;6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde;furan-2-carbaldehyde;1-methylbenzimidazole-2-carbaldehyde;3-methyl-1-benzothiophene-2-carbaldehyde;4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde;4-(4-methylpiperazin-1-yl)benzaldehyde;4-methylsulfanylbenzaldehyde;3-methylsulfanylpropanal;6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde;1-pyrimidin-2-ylpyrrole-2-carbaldehyde;quinoline-3-carbaldehyde;quinoline-4-carbaldehyde;dihydrate is sourced from PubChem (CID 160646293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).