3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid

C30H26N4O6S — CID 176920674

IUPAC3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
SMILESCC(C)CNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc(C(N)=O)cc2)-c2sccc2CO3)c(C(=O)O)n1
InChIInChI=1S/C30H26N4O6S/c1-15(2)13-32-29(37)23-8-7-19(25(34-23)30(38)39)20-12-24-22(26-17(14-40-24)9-10-41-26)11-21(20)28(36)33-18-5-3-16(4-6-18)27(31)35/h3-12,15H,13-14H2,1-2H3,(H2,31,35)(H,32,37)(H,33,36)(H,38,39)
InChIKeyZIALJKUVTJNLRN-UHFFFAOYSA-N
MW570.63 g/mol
LogP4.80
Rot. Bonds8

About 3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid

3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 176920674) has the molecular formula C30H26N4O6S and a molecular weight of 570.63 g/mol. Its IUPAC name is 3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID176920674
Molecular FormulaC30H26N4O6S
Molecular Weight570.63 g/mol
Exact Mass570.16
IUPAC Name3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
SMILESCC(C)CNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc(C(N)=O)cc2)-c2sccc2CO3)c(C(=O)O)n1
InChIInChI=1S/C30H26N4O6S/c1-15(2)13-32-29(37)23-8-7-19(25(34-23)30(38)39)20-12-24-22(26-17(14-40-24)9-10-41-26)11-21(20)28(36)33-18-5-3-16(4-6-18)27(31)35/h3-12,15H,13-14H2,1-2H3,(H2,31,35)(H,32,37)(H,33,36)(H,38,39)
InChIKeyZIALJKUVTJNLRN-UHFFFAOYSA-N
XLogP4.80
TPSA160.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid
CID 176920216
methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate
CID 176920637
3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane
CID 176920206
methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 176920240
3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid
CID 176920489
ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate
CID 176920268
2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 176920201
3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid
CID 176920338
methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate
CID 176920451
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 22336140
2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 176920690
tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate
CID 176920581

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid (CID 176920674) is 3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid is CC(C)CNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc(C(N)=O)cc2)-c2sccc2CO3)c(C(=O)O)n1.
What is the InChIKey of 3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
The InChIKey is ZIALJKUVTJNLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O6S/c1-15(2)13-32-29(37)23-8-7-19(25(34-23)30(38)39)20-12-24-22(26-17(14-40-24)9-10-41-26)11-21(20)28(36)33-18-5-3-16(4-6-18)27(31)35/h3-12,15H,13-14H2,1-2H3,(H2,31,35)(H,32,37)(H,33,36)(H,38,39).
What are the key properties of 3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid?
3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 570.63 g/mol, XLogP of 4.80, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 176920674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).