4-(6-chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid

C53H37ClF3N7O10S3 — CID 87484384

IUPAC4-(6-chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
SMILESCOc1ccc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)cn1.O=C(CCc1cccc(F)c1)Nc1scc(-c2ccc(Cl)nc2)c1C(=O)O.O=C(Nc1scc(-c2cnccn2)c1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C19H14ClFN2O3S.C18H13FN2O4S.C16H10FN3O3S/c20-15-6-5-12(9-22-15)14-10-27-18(17(14)19(25)26)23-16(24)7-4-11-2-1-3-13(21)8-11;1-25-14-6-5-11(8-20-14)13-9-26-17(15(13)18(23)24)21-16(22)10-3-2-4-12(19)7-10;17-10-3-1-2-9(6-10)14(21)20-15-13(16(22)23)11(8-24-15)12-7-18-4-5-19-12/h1-3,5-6,8-10H,4,7H2,(H,23,24)(H,25,26);2-9H,1H3,(H,21,22)(H,23,24);1-8H,(H,20,21)(H,22,23)
InChIKeyKBCJSFSPPOUZBV-UHFFFAOYSA-N
MW1120.57 g/mol
LogP12.08
Rot. Bonds15

About 4-(6-chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid

4-(6-chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid (PubChem CID 87484384) has the molecular formula C53H37ClF3N7O10S3 and a molecular weight of 1120.57 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
PubChem CID87484384
Molecular FormulaC53H37ClF3N7O10S3
Molecular Weight1120.57 g/mol
Exact Mass1119.14
IUPAC Name4-(6-chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
SMILESCOc1ccc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)cn1.O=C(CCc1cccc(F)c1)Nc1scc(-c2ccc(Cl)nc2)c1C(=O)O.O=C(Nc1scc(-c2cnccn2)c1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C19H14ClFN2O3S.C18H13FN2O4S.C16H10FN3O3S/c20-15-6-5-12(9-22-15)14-10-27-18(17(14)19(25)26)23-16(24)7-4-11-2-1-3-13(21)8-11;1-25-14-6-5-11(8-20-14)13-9-26-17(15(13)18(23)24)21-16(22)10-3-2-4-12(19)7-10;17-10-3-1-2-9(6-10)14(21)20-15-13(16(22)23)11(8-24-15)12-7-18-4-5-19-12/h1-3,5-6,8-10H,4,7H2,(H,23,24)(H,25,26);2-9H,1H3,(H,21,22)(H,23,24);1-8H,(H,20,21)(H,22,23)
InChIKeyKBCJSFSPPOUZBV-UHFFFAOYSA-N
XLogP12.08
TPSA259.99 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001120.57
LogP ≤ 512.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid?
The IUPAC name of 4-(6-chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid (CID 87484384) is 4-(6-chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid is COc1ccc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)cn1.O=C(CCc1cccc(F)c1)Nc1scc(-c2ccc(Cl)nc2)c1C(=O)O.O=C(Nc1scc(-c2cnccn2)c1C(=O)O)c1cccc(F)c1.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid?
The InChIKey is KBCJSFSPPOUZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O3S.C18H13FN2O4S.C16H10FN3O3S/c20-15-6-5-12(9-22-15)14-10-27-18(17(14)19(25)26)23-16(24)7-4-11-2-1-3-13(21)8-11;1-25-14-6-5-11(8-20-14)13-9-26-17(15(13)18(23)24)21-16(22)10-3-2-4-12(19)7-10;17-10-3-1-2-9(6-10)14(21)20-15-13(16(22)23)11(8-24-15)12-7-18-4-5-19-12/h1-3,5-6,8-10H,4,7H2,(H,23,24)(H,25,26);2-9H,1H3,(H,21,22)(H,23,24);1-8H,(H,20,21)(H,22,23).
What are the key properties of 4-(6-chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid?
4-(6-chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid has a molecular weight of 1120.57 g/mol, XLogP of 12.08, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-[(3-fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid is sourced from PubChem (CID 87484384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).