3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid

C19H14ClNO4S — CID 23647301

IUPAC3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid
SMILESCOc1ccccc1-c1ccc(NC(=O)c2ccsc2C(=O)O)cc1Cl
InChIInChI=1S/C19H14ClNO4S/c1-25-16-5-3-2-4-13(16)12-7-6-11(10-15(12)20)21-18(22)14-8-9-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyGMJKSSMTWVQJOA-UHFFFAOYSA-N
MW387.84 g/mol
LogP5.03
Rot. Bonds5

About 3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid

3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 23647301) has the molecular formula C19H14ClNO4S and a molecular weight of 387.84 g/mol. Its IUPAC name is 3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid
PubChem CID23647301
Molecular FormulaC19H14ClNO4S
Molecular Weight387.84 g/mol
Exact Mass387.03
IUPAC Name3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid
SMILESCOc1ccccc1-c1ccc(NC(=O)c2ccsc2C(=O)O)cc1Cl
InChIInChI=1S/C19H14ClNO4S/c1-25-16-5-3-2-4-13(16)12-7-6-11(10-15(12)20)21-18(22)14-8-9-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyGMJKSSMTWVQJOA-UHFFFAOYSA-N
XLogP5.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.84
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-({[3,5-Difluoro-3'-(trifluoromethoxy)biphenyl-4-YL]amino}carbonyl)thiophene-2-carboxylic acid
CID 15942658
3-{[2,3,5,6-Tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl}thiophene-2-carboxylic acid
CID 11524688
3-{[(3-Fluoro-3'-methoxybiphenyl-4-YL)amino]carbonyl}thiophene-2-carboxylic acid
CID 15942657
3-((2,3,5,6-Tetrafluoro-3'-(trifluoromethoxy)biphenyl-4-yl)carbamoyl)thiophene-2-carboxylic acid
CID 46200812
3-{[4-(3-Ethoxyphenyl)-2,6-difluorophenyl]carbamoyl}thiophene-2-carboxylic acid
CID 23647299
3-{[4-(2-Ethoxyphenyl)-2,6-difluorophenyl]carbamoyl}thiophene-2-carboxylic acid
CID 23647300
4-{[4-(2-Ethoxyphenyl)-2,6-difluorophenyl]carbamoyl}thiophene-3-carboxylic acid
CID 23647303
3-{[2-Fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}thiophene-2,4-dicarboxylic acid
CID 23647305
3-{[2-Fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}thiophene-2,5-dicarboxylic acid
CID 23647306
4-{[2-Fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}thiophene-2,3-dicarboxylic acid
CID 23647307
4-[[2,6-Difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-3-carboxylic acid
CID 44406354
US20240316047, Example 107
CID 169144492

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid (CID 23647301) is 3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid is COc1ccccc1-c1ccc(NC(=O)c2ccsc2C(=O)O)cc1Cl.
What is the InChIKey of 3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is GMJKSSMTWVQJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO4S/c1-25-16-5-3-2-4-13(16)12-7-6-11(10-15(12)20)21-18(22)14-8-9-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid?
3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 387.84 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(2-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 23647301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).