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

C39H31ClN2O7S2 — CID 158724112

IUPAC2-(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
InChIInChI=1S/C20H17NO4S.C19H14ClNO3S/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/h3-8,10-11H,9H2,1-2H3,(H,23,24);2-7,9-10H,8H2,1H3,(H,23,24)
InChIKeyIKGXKBHQBNDAEZ-UHFFFAOYSA-N
MW739.27 g/mol
LogP9.15
Rot. Bonds11

About 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-(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 158724112) has the molecular formula C39H31ClN2O7S2 and a molecular weight of 739.27 g/mol. Its IUPAC name is 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-(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 CID158724112
Molecular FormulaC39H31ClN2O7S2
Molecular Weight739.27 g/mol
Exact Mass738.13
IUPAC Name2-(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
InChIInChI=1S/C20H17NO4S.C19H14ClNO3S/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/h3-8,10-11H,9H2,1-2H3,(H,23,24);2-7,9-10H,8H2,1H3,(H,23,24)
InChIKeyIKGXKBHQBNDAEZ-UHFFFAOYSA-N
XLogP9.15
TPSA143.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.27
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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-(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-(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 158724112) is 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-(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-(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.
What is the InChIKey of 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 IKGXKBHQBNDAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S.C19H14ClNO3S/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/h3-8,10-11H,9H2,1-2H3,(H,23,24);2-7,9-10H,8H2,1H3,(H,23,24).
What are the key properties of 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-(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 739.27 g/mol, XLogP of 9.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 158724112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).