4-(6-chloro-3-pyridinyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid

C17H10ClFN2O3S — CID 46185110

IUPAC4-(6-chloro-3-pyridinyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)nc2)c1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C17H10ClFN2O3S/c18-13-5-4-10(7-20-13)12-8-25-16(14(12)17(23)24)21-15(22)9-2-1-3-11(19)6-9/h1-8H,(H,21,22)(H,23,24)
InChIKeyDXKGJFPCBRGFOG-UHFFFAOYSA-N
MW376.80 g/mol
LogP4.55
Rot. Bonds4

About 4-(6-chloro-3-pyridinyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid

4-(6-chloro-3-pyridinyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 46185110) has the molecular formula C17H10ClFN2O3S and a molecular weight of 376.80 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID46185110
Molecular FormulaC17H10ClFN2O3S
Molecular Weight376.80 g/mol
Exact Mass376.01
IUPAC Name4-(6-chloro-3-pyridinyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)nc2)c1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C17H10ClFN2O3S/c18-13-5-4-10(7-20-13)12-8-25-16(14(12)17(23)24)21-15(22)9-2-1-3-11(19)6-9/h1-8H,(H,21,22)(H,23,24)
InChIKeyDXKGJFPCBRGFOG-UHFFFAOYSA-N
XLogP4.55
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(6-chloro-3-pyridinyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (CID 46185110) is 4-(6-chloro-3-pyridinyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)nc2)c1C(=O)O)c1cccc(F)c1.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is DXKGJFPCBRGFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O3S/c18-13-5-4-10(7-20-13)12-8-25-16(14(12)17(23)24)21-15(22)9-2-1-3-11(19)6-9/h1-8H,(H,21,22)(H,23,24).
What are the key properties of 4-(6-chloro-3-pyridinyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
4-(6-chloro-3-pyridinyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 376.80 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 46185110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).