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

C57H44Cl2N4O10S3 — CID 162088899

IUPAC2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(5-chloro-2-pyridinyl)-4-[2-(4-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(6-methoxy-3-pyridinyl)-4-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCOc1ccc(-c2scc(CC(=O)c3cccc(C)c3)c2C(=O)O)cn1.Cc1ccc(C(=O)Cc2csc(-c3ccc(Cl)cn3)c2C(=O)O)cc1.Cc1cccc(C(=O)Nc2csc(-c3ccc(Cl)nc3)c2C(=O)O)c1
InChIInChI=1S/C20H17NO4S.C19H14ClNO3S.C18H13ClN2O3S/c1-12-4-3-5-13(8-12)16(22)9-15-11-26-19(18(15)20(23)24)14-6-7-17(25-2)21-10-14;1-11-2-4-12(5-3-11)16(22)8-13-10-25-18(17(13)19(23)24)15-7-6-14(20)9-21-15;1-10-3-2-4-11(7-10)17(22)21-13-9-25-16(15(13)18(23)24)12-5-6-14(19)20-8-12/h3-8,10-11H,9H2,1-2H3,(H,23,24);2-7,9-10H,8H2,1H3,(H,23,24);2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyZDIIFYUKDQBJHI-UHFFFAOYSA-N
MW1112.10 g/mol
LogP13.87
Rot. Bonds15

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

2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(5-chloro-2-pyridinyl)-4-[2-(4-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(6-methoxy-3-pyridinyl)-4-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 162088899) has the molecular formula C57H44Cl2N4O10S3 and a molecular weight of 1112.10 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(5-chloro-2-pyridinyl)-4-[2-(4-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(6-methoxy-3-pyridinyl)-4-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(5-chloro-2-pyridinyl)-4-[2-(4-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(6-methoxy-3-pyridinyl)-4-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID162088899
Molecular FormulaC57H44Cl2N4O10S3
Molecular Weight1112.10 g/mol
Exact Mass1110.16
IUPAC Name2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(5-chloro-2-pyridinyl)-4-[2-(4-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(6-methoxy-3-pyridinyl)-4-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCOc1ccc(-c2scc(CC(=O)c3cccc(C)c3)c2C(=O)O)cn1.Cc1ccc(C(=O)Cc2csc(-c3ccc(Cl)cn3)c2C(=O)O)cc1.Cc1cccc(C(=O)Nc2csc(-c3ccc(Cl)nc3)c2C(=O)O)c1
InChIInChI=1S/C20H17NO4S.C19H14ClNO3S.C18H13ClN2O3S/c1-12-4-3-5-13(8-12)16(22)9-15-11-26-19(18(15)20(23)24)14-6-7-17(25-2)21-10-14;1-11-2-4-12(5-3-11)16(22)8-13-10-25-18(17(13)19(23)24)15-7-6-14(20)9-21-15;1-10-3-2-4-11(7-10)17(22)21-13-9-25-16(15(13)18(23)24)12-5-6-14(19)20-8-12/h3-8,10-11H,9H2,1-2H3,(H,23,24);2-7,9-10H,8H2,1H3,(H,23,24);2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyZDIIFYUKDQBJHI-UHFFFAOYSA-N
XLogP13.87
TPSA223.04 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.10
LogP ≤ 513.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(5-chloro-2-pyridinyl)-4-[2-(4-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(6-methoxy-3-pyridinyl)-4-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(5-chloro-2-pyridinyl)-4-[2-(4-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(6-methoxy-3-pyridinyl)-4-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 162088899) is 2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(5-chloro-2-pyridinyl)-4-[2-(4-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(6-methoxy-3-pyridinyl)-4-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(5-chloro-2-pyridinyl)-4-[2-(4-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(6-methoxy-3-pyridinyl)-4-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(5-chloro-2-pyridinyl)-4-[2-(4-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(6-methoxy-3-pyridinyl)-4-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid is COc1ccc(-c2scc(CC(=O)c3cccc(C)c3)c2C(=O)O)cn1.Cc1ccc(C(=O)Cc2csc(-c3ccc(Cl)cn3)c2C(=O)O)cc1.Cc1cccc(C(=O)Nc2csc(-c3ccc(Cl)nc3)c2C(=O)O)c1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(5-chloro-2-pyridinyl)-4-[2-(4-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(6-methoxy-3-pyridinyl)-4-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is ZDIIFYUKDQBJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S.C19H14ClNO3S.C18H13ClN2O3S/c1-12-4-3-5-13(8-12)16(22)9-15-11-26-19(18(15)20(23)24)14-6-7-17(25-2)21-10-14;1-11-2-4-12(5-3-11)16(22)8-13-10-25-18(17(13)19(23)24)15-7-6-14(20)9-21-15;1-10-3-2-4-11(7-10)17(22)21-13-9-25-16(15(13)18(23)24)12-5-6-14(19)20-8-12/h3-8,10-11H,9H2,1-2H3,(H,23,24);2-7,9-10H,8H2,1H3,(H,23,24);2-9H,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(5-chloro-2-pyridinyl)-4-[2-(4-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(6-methoxy-3-pyridinyl)-4-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid?
2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(5-chloro-2-pyridinyl)-4-[2-(4-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(6-methoxy-3-pyridinyl)-4-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 1112.10 g/mol, XLogP of 13.87, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(5-chloro-2-pyridinyl)-4-[2-(4-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid;2-(6-methoxy-3-pyridinyl)-4-[2-(3-methylphenyl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 162088899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).