4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid

C39H32Cl2N4O6S2 — CID 123362381

IUPAC4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
SMILESCc1cccc(CCC(=O)Nc2scc(-c3ccc(Cl)nc3)c2C(=O)O)c1.O=C(CCc1ccccc1)Nc1scc(-c2ccc(Cl)cn2)c1C(=O)O
InChIInChI=1S/C20H17ClN2O3S.C19H15ClN2O3S/c1-12-3-2-4-13(9-12)5-8-17(24)23-19-18(20(25)26)15(11-27-19)14-6-7-16(21)22-10-14;20-13-7-8-15(21-10-13)14-11-26-18(17(14)19(24)25)22-16(23)9-6-12-4-2-1-3-5-12/h2-4,6-7,9-11H,5,8H2,1H3,(H,23,24)(H,25,26);1-5,7-8,10-11H,6,9H2,(H,22,23)(H,24,25)
InChIKeyCKKWKTFSQKNELB-UHFFFAOYSA-N
MW787.75 g/mol
LogP9.77
Rot. Bonds12

About 4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid

4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid (PubChem CID 123362381) has the molecular formula C39H32Cl2N4O6S2 and a molecular weight of 787.75 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
PubChem CID123362381
Molecular FormulaC39H32Cl2N4O6S2
Molecular Weight787.75 g/mol
Exact Mass786.11
IUPAC Name4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
SMILESCc1cccc(CCC(=O)Nc2scc(-c3ccc(Cl)nc3)c2C(=O)O)c1.O=C(CCc1ccccc1)Nc1scc(-c2ccc(Cl)cn2)c1C(=O)O
InChIInChI=1S/C20H17ClN2O3S.C19H15ClN2O3S/c1-12-3-2-4-13(9-12)5-8-17(24)23-19-18(20(25)26)15(11-27-19)14-6-7-16(21)22-10-14;20-13-7-8-15(21-10-13)14-11-26-18(17(14)19(24)25)22-16(23)9-6-12-4-2-1-3-5-12/h2-4,6-7,9-11H,5,8H2,1H3,(H,23,24)(H,25,26);1-5,7-8,10-11H,6,9H2,(H,22,23)(H,24,25)
InChIKeyCKKWKTFSQKNELB-UHFFFAOYSA-N
XLogP9.77
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.75
LogP ≤ 59.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid (CID 123362381) is 4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid is Cc1cccc(CCC(=O)Nc2scc(-c3ccc(Cl)nc3)c2C(=O)O)c1.O=C(CCc1ccccc1)Nc1scc(-c2ccc(Cl)cn2)c1C(=O)O.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
The InChIKey is CKKWKTFSQKNELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S.C19H15ClN2O3S/c1-12-3-2-4-13(9-12)5-8-17(24)23-19-18(20(25)26)15(11-27-19)14-6-7-16(21)22-10-14;20-13-7-8-15(21-10-13)14-11-26-18(17(14)19(24)25)22-16(23)9-6-12-4-2-1-3-5-12/h2-4,6-7,9-11H,5,8H2,1H3,(H,23,24)(H,25,26);1-5,7-8,10-11H,6,9H2,(H,22,23)(H,24,25).
What are the key properties of 4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid has a molecular weight of 787.75 g/mol, XLogP of 9.77, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)-2-[3-(3-methylphenyl)propanoylamino]thiophene-3-carboxylic acid;4-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 123362381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).