butane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene

C168H282N22O7S2 — CID 159451488

IUPACbutane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene
SMILESC.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.Cn1ccc(=O)cc1.Cn1ccc2ccccc21.Cn1cccc1.Cn1cccn1.Cn1ccnc1.O=c1ccoc2ccccc12.O=c1ccocc1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1
InChIInChI=1S/C9H9N.2C9H7N.C9H6O2.2C8H6N2.C6H7NO.C5H7N.C5H5N.C5H4O2.2C4H6N2.3C4H4N2.C4H4O.C4H4S.6C4H10.C3H3NO.C3H3NS.14C2H6.9CH4/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;10-8-5-6-11-9-4-2-1-3-7(8)9;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-7-4-2-6(8)3-5-7;1-6-4-2-3-5-6;1-2-4-6-5-3-1;6-5-1-3-7-4-2-5;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;6*1-3-4-2;2*1-2-5-3-4-1;14*1-2;;;;;;;;;/h2-7H,1H3;2*1-7H;1-6H;2*1-6H;2-5H,1H3;2-5H,1H3;1-5H;1-4H;2*2-4H,1H3;3*1-4H;2*1-4H;6*3-4H2,1-2H3;2*1-3H;14*1-2H3;9*1H4
InChIKeyLTKZORPKHDMEAE-UHFFFAOYSA-N
MW2786.38 g/mol
LogP52.88
Rot. Bonds6

About butane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene

butane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene (PubChem CID 159451488) has the molecular formula C168H282N22O7S2 and a molecular weight of 2786.38 g/mol. Its IUPAC name is butane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene.

Molecular Properties

Compound Namebutane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene
PubChem CID159451488
Molecular FormulaC168H282N22O7S2
Molecular Weight2786.38 g/mol
Exact Mass2784.18
IUPAC Namebutane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene
SMILESC.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.Cn1ccc(=O)cc1.Cn1ccc2ccccc21.Cn1cccc1.Cn1cccn1.Cn1ccnc1.O=c1ccoc2ccccc12.O=c1ccocc1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1
InChIInChI=1S/C9H9N.2C9H7N.C9H6O2.2C8H6N2.C6H7NO.C5H7N.C5H5N.C5H4O2.2C4H6N2.3C4H4N2.C4H4O.C4H4S.6C4H10.C3H3NO.C3H3NS.14C2H6.9CH4/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;10-8-5-6-11-9-4-2-1-3-7(8)9;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-7-4-2-6(8)3-5-7;1-6-4-2-3-5-6;1-2-4-6-5-3-1;6-5-1-3-7-4-2-5;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;6*1-3-4-2;2*1-2-5-3-4-1;14*1-2;;;;;;;;;/h2-7H,1H3;2*1-7H;1-6H;2*1-6H;2-5H,1H3;2-5H,1H3;1-5H;1-4H;2*2-4H,1H3;3*1-4H;2*1-4H;6*3-4H2,1-2H3;2*1-3H;14*1-2H3;9*1H4
InChIKeyLTKZORPKHDMEAE-UHFFFAOYSA-N
XLogP52.88
TPSA347.55 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds6
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002786.38
LogP ≤ 552.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Analyze butane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene with MolForge

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Related Compounds

2,4-dimethylfuro[3,2-c]pyridine;1,2-dimethylimidazole;1,4-dimethylimidazole;2,5-dimethyl-1H-imidazole;1,4-dimethylindole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1H-pyrrolo[3,2-c]pyridine;1-methylbenzotriazole;4-methylfuro[3,2-c]pyridine;7-methylfuro[2,3-c]pyridine;2-methyl-1H-imidazole;4-methyl-1H-indazole;1-methylisoquinoline;2-methyl-3-prop-1-enylpyridine;4-methylthieno[2,3-d]pyrimidine;4-methyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 157451853
benzene;1,3-benzodioxole;tris(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;ethane;furan;bis(1H-indole);methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine
CID 157505301
benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;dibenzofuran;dibenzothiophene;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;ethane;9H-fluorene;furan;bis(1H-indole);1-methylimidazole;1-methylindole;morpholine;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;triazine;1,3,5-triazine
CID 157518381
benzene-1,2-dicarbonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,2-bis(trifluoromethyl)benzene;5H-cyclopenta[c]pyridine;3H-indazole;isoindole-1,3-dione;4H-naphthalen-1-one;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2-phenyl-1,3-benzoxazole;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyridazine;quinazoline;1,2,3-tris(trifluoromethyl)benzene
CID 157751392
Acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;1,4-dimethylpyridin-2-one;ethane;2-fluoro-5-methylpyridine;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;methoxymethane;1-methylbenzimidazole;6-methylfuro[3,2-b]pyridine;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);bis(4-methylpyridazine);2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methylpyridine-2-carbonitrile;2-methylquinoline;6-methyl-[1,2,4]triazolo[1,5-a]pyridine;5-methyl-2-(trifluoromethyl)pyridine;1,1,1-trifluoroethane
CID 158004282
1,2-Dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);1,4-dimethylpyridin-2-one;ethane;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(3-isocyano-2-methylphenyl)ethanone;1-methylbenzimidazole;6-methylfuro[3,2-b]pyridine;1-methylindole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;2-methylpyridine;tris(3-methylpyridine);2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
CID 158253580
benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;dibenzofuran;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;ethane;9H-fluorene;furan;bis(1H-indole);1-methylimidazole;1-methylindole;morpholine;oxane;bis(1,3-oxazole);[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;thiane;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;1,2,4-triazine;1,3,5-triazine
CID 158627228
CID 158633368
CID 158633368
2-tert-butylbenzonitrile;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylimidazole;2-tert-butyl-3H-indole;3-tert-butylisoquinoline;4-tert-butyl-1-methylpyrazole;4-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;1-tert-butylpyrrole;2-tert-butylquinazoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;4-(2,2-dimethylpropyl)oxane
CID 159544015
2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-2H-1,3-benzoxazole;2,3-dimethyl-1,3-oxazol-3-ium;1,2-dimethylpyrimidin-1-ium;1,2-dimethyl-5-(trifluoromethyl)pyridin-1-ium;3-methyldithiol-1-ium;2-methyl-1,3-oxazole;2-methylpyrylium;2-methylthiopyrylium;1,2,3-trimethylbenzimidazol-3-ium;1,2,3-trimethyl-2H-imidazole-1,3-diium;1,2,3-trimethylpyrazol-1-ium;1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 160116091
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;quinazoline;quinoline;quinoxaline;2,2,3,3-tetrafluoro-1,4-benzodioxine
CID 160229436
benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;dibenzofuran;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;ethane;9H-fluorene;furan;bis(1H-indole);1-methylimidazole;1-methylindole;morpholine;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;1,2,4-triazine;1,3,5-triazine
CID 160394850

Frequently Asked Questions

What is the IUPAC name of butane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene?
The IUPAC name of butane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene (CID 159451488) is butane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene.
What is the SMILES notation for butane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene?
The canonical SMILES for butane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene is C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.Cn1ccc(=O)cc1.Cn1ccc2ccccc21.Cn1cccc1.Cn1cccn1.Cn1ccnc1.O=c1ccoc2ccccc12.O=c1ccocc1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1.
What is the InChIKey of butane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene?
The InChIKey is LTKZORPKHDMEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.2C9H7N.C9H6O2.2C8H6N2.C6H7NO.C5H7N.C5H5N.C5H4O2.2C4H6N2.3C4H4N2.C4H4O.C4H4S.6C4H10.C3H3NO.C3H3NS.14C2H6.9CH4/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;10-8-5-6-11-9-4-2-1-3-7(8)9;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-7-4-2-6(8)3-5-7;1-6-4-2-3-5-6;1-2-4-6-5-3-1;6-5-1-3-7-4-2-5;1-6-3-2-5-4-6;1-6-4-2-3-5-6;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;6*1-3-4-2;2*1-2-5-3-4-1;14*1-2;;;;;;;;;/h2-7H,1H3;2*1-7H;1-6H;2*1-6H;2-5H,1H3;2-5H,1H3;1-5H;1-4H;2*2-4H,1H3;3*1-4H;2*1-4H;6*3-4H2,1-2H3;2*1-3H;14*1-2H3;9*1H4.
What are the key properties of butane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene?
butane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene has a molecular weight of 2786.38 g/mol, XLogP of 52.88, 6 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for butane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene is sourced from PubChem (CID 159451488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).