4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid

C38H30ClN3O7S2 — CID 160954820

IUPAC4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCOc1ccc(-c2csc(CC(=O)c3cccc(C)c3)c2C(=O)O)cn1.Cc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cn3)c2C(=O)O)cc1
InChIInChI=1S/C20H17NO4S.C18H13ClN2O3S/c1-12-4-3-5-13(8-12)16(22)9-17-19(20(23)24)15(11-26-17)14-6-7-18(25-2)21-10-14;1-10-2-4-11(5-3-10)16(22)21-17-15(18(23)24)13(9-25-17)14-7-6-12(19)8-20-14/h3-8,10-11H,9H2,1-2H3,(H,23,24);2-9H,1H3,(H,21,22)(H,23,24)
InChIKeySWGBSHJPOIWWTI-UHFFFAOYSA-N
MW740.26 g/mol
LogP8.97
Rot. Bonds10

About 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid

4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 160954820) has the molecular formula C38H30ClN3O7S2 and a molecular weight of 740.26 g/mol. Its IUPAC name is 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID160954820
Molecular FormulaC38H30ClN3O7S2
Molecular Weight740.26 g/mol
Exact Mass739.12
IUPAC Name4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCOc1ccc(-c2csc(CC(=O)c3cccc(C)c3)c2C(=O)O)cn1.Cc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cn3)c2C(=O)O)cc1
InChIInChI=1S/C20H17NO4S.C18H13ClN2O3S/c1-12-4-3-5-13(8-12)16(22)9-17-19(20(23)24)15(11-26-17)14-6-7-18(25-2)21-10-14;1-10-2-4-11(5-3-10)16(22)21-17-15(18(23)24)13(9-25-17)14-7-6-12(19)8-20-14/h3-8,10-11H,9H2,1-2H3,(H,23,24);2-9H,1H3,(H,21,22)(H,23,24)
InChIKeySWGBSHJPOIWWTI-UHFFFAOYSA-N
XLogP8.97
TPSA155.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.26
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 160954820) is 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid is COc1ccc(-c2csc(CC(=O)c3cccc(C)c3)c2C(=O)O)cn1.Cc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cn3)c2C(=O)O)cc1.
What is the InChIKey of 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is SWGBSHJPOIWWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S.C18H13ClN2O3S/c1-12-4-3-5-13(8-12)16(22)9-17-19(20(23)24)15(11-26-17)14-6-7-18(25-2)21-10-14;1-10-2-4-11(5-3-10)16(22)21-17-15(18(23)24)13(9-25-17)14-7-6-12(19)8-20-14/h3-8,10-11H,9H2,1-2H3,(H,23,24);2-9H,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid?
4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 740.26 g/mol, XLogP of 8.97, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 160954820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).