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

C56H43Cl2N5O10S3 — CID 157305442

IUPAC4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-chloro-3-pyridinyl)-2-[(3-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.Cc1cccc(C(=O)Nc2scc(-c3ccc(Cl)nc3)c2C(=O)O)c1
InChIInChI=1S/C20H17NO4S.2C18H13ClN2O3S/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;1-10-3-2-4-11(7-10)16(22)21-17-15(18(23)24)13(9-25-17)12-5-6-14(19)20-8-12/h3-8,10-11H,9H2,1-2H3,(H,23,24);2*2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyBCKHLOQRZUSMOG-UHFFFAOYSA-N
MW1113.09 g/mol
LogP13.70
Rot. Bonds14

About 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-chloro-3-pyridinyl)-2-[(3-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-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 157305442) has the molecular formula C56H43Cl2N5O10S3 and a molecular weight of 1113.09 g/mol. Its IUPAC name is 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-chloro-3-pyridinyl)-2-[(3-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-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID157305442
Molecular FormulaC56H43Cl2N5O10S3
Molecular Weight1113.09 g/mol
Exact Mass1111.15
IUPAC Name4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-chloro-3-pyridinyl)-2-[(3-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.Cc1cccc(C(=O)Nc2scc(-c3ccc(Cl)nc3)c2C(=O)O)c1
InChIInChI=1S/C20H17NO4S.2C18H13ClN2O3S/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;1-10-3-2-4-11(7-10)16(22)21-17-15(18(23)24)13(9-25-17)12-5-6-14(19)20-8-12/h3-8,10-11H,9H2,1-2H3,(H,23,24);2*2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyBCKHLOQRZUSMOG-UHFFFAOYSA-N
XLogP13.70
TPSA235.07 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.09
LogP ≤ 513.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-chloro-3-pyridinyl)-2-[(3-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-chloro-3-pyridinyl)-2-[(3-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-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 157305442) is 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-chloro-3-pyridinyl)-2-[(3-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-chloro-3-pyridinyl)-2-[(3-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-chloro-3-pyridinyl)-2-[(3-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.Cc1cccc(C(=O)Nc2scc(-c3ccc(Cl)nc3)c2C(=O)O)c1.
What is the InChIKey of 4-(5-chloro-2-pyridinyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(6-methoxy-3-pyridinyl)-2-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is BCKHLOQRZUSMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S.2C18H13ClN2O3S/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;1-10-3-2-4-11(7-10)16(22)21-17-15(18(23)24)13(9-25-17)12-5-6-14(19)20-8-12/h3-8,10-11H,9H2,1-2H3,(H,23,24);2*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-chloro-3-pyridinyl)-2-[(3-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-chloro-3-pyridinyl)-2-[(3-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 1113.09 g/mol, XLogP of 13.70, 14 rotatable bonds, 5 hydrogen bond donors, and 13 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-chloro-3-pyridinyl)-2-[(3-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 157305442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).