2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate

C73H81ClF2N12O20S2 — CID 167600083

IUPAC2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate
SMILESCN.CNc1ccc(C(=O)OC)cc1N.CNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=S)N2C.COC(=O)c1ccc2c(c1)nc(SCc1ncc(C)c(OC)c1C)n2C.COc1c(C)cnc(CCl)c1C.O=C(O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O3S.C11H11NO2S.C9H12ClNO.C9H10N2O4.C9H12N2O2.C8H6FNO4.C7H4FNO4.CH5N/c1-11-9-20-15(12(2)17(11)24-4)10-26-19-21-14-8-13(18(23)25-5)6-7-16(14)22(19)3;1-12-9-4-3-7(11(13)14-2)5-8(9)6-10(12)15;1-6-5-11-8(4-10)7(2)9(6)12-3;1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14;1-11-8-4-3-6(5-7(8)10)9(12)13-2;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-2/h6-9H,10H2,1-5H3;3-5H,6H2,1-2H3;5H,4H2,1-3H3;3-5,10H,1-2H3;3-5,11H,10H2,1-2H3;2-4H,1H3;1-3H,(H,10,11);2H2,1H3
InChIKeyJPHRRGDCITWNMC-UHFFFAOYSA-N
MW1584.10 g/mol
LogP12.96
Rot. Bonds17

About 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate

2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate (PubChem CID 167600083) has the molecular formula C73H81ClF2N12O20S2 and a molecular weight of 1584.10 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate.

Molecular Properties

Compound Name2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate
PubChem CID167600083
Molecular FormulaC73H81ClF2N12O20S2
Molecular Weight1584.10 g/mol
Exact Mass1582.48
IUPAC Name2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate
SMILESCN.CNc1ccc(C(=O)OC)cc1N.CNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=S)N2C.COC(=O)c1ccc2c(c1)nc(SCc1ncc(C)c(OC)c1C)n2C.COc1c(C)cnc(CCl)c1C.O=C(O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O3S.C11H11NO2S.C9H12ClNO.C9H10N2O4.C9H12N2O2.C8H6FNO4.C7H4FNO4.CH5N/c1-11-9-20-15(12(2)17(11)24-4)10-26-19-21-14-8-13(18(23)25-5)6-7-16(14)22(19)3;1-12-9-4-3-7(11(13)14-2)5-8(9)6-10(12)15;1-6-5-11-8(4-10)7(2)9(6)12-3;1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14;1-11-8-4-3-6(5-7(8)10)9(12)13-2;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-2/h6-9H,10H2,1-5H3;3-5H,6H2,1-2H3;5H,4H2,1-3H3;3-5,10H,1-2H3;3-5,11H,10H2,1-2H3;2-4H,1H3;1-3H,(H,10,11);2H2,1H3
InChIKeyJPHRRGDCITWNMC-UHFFFAOYSA-N
XLogP12.96
TPSA439.62 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001584.10
LogP ≤ 512.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate?
The IUPAC name of 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate (CID 167600083) is 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate.
What is the SMILES notation for 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate?
The canonical SMILES for 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate is CN.CNc1ccc(C(=O)OC)cc1N.CNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=S)N2C.COC(=O)c1ccc2c(c1)nc(SCc1ncc(C)c(OC)c1C)n2C.COc1c(C)cnc(CCl)c1C.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate?
The InChIKey is JPHRRGDCITWNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S.C11H11NO2S.C9H12ClNO.C9H10N2O4.C9H12N2O2.C8H6FNO4.C7H4FNO4.CH5N/c1-11-9-20-15(12(2)17(11)24-4)10-26-19-21-14-8-13(18(23)25-5)6-7-16(14)22(19)3;1-12-9-4-3-7(11(13)14-2)5-8(9)6-10(12)15;1-6-5-11-8(4-10)7(2)9(6)12-3;1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14;1-11-8-4-3-6(5-7(8)10)9(12)13-2;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-2/h6-9H,10H2,1-5H3;3-5H,6H2,1-2H3;5H,4H2,1-3H3;3-5,10H,1-2H3;3-5,11H,10H2,1-2H3;2-4H,1H3;1-3H,(H,10,11);2H2,1H3.
What are the key properties of 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate?
2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate has a molecular weight of 1584.10 g/mol, XLogP of 12.96, 17 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;4-fluoro-3-nitrobenzoic acid;methanamine;methyl 3-amino-4-(methylamino)benzoate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methyl-2-sulfanylidene-3H-indole-5-carboxylate is sourced from PubChem (CID 167600083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).