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

C18H13ClN2O3S — CID 58337823

IUPAC4-(6-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2scc(-c3ccc(Cl)nc3)c2C(=O)O)c1
InChIInChI=1S/C18H13ClN2O3S/c1-10-3-2-4-11(7-10)16(22)21-17-15(18(23)24)13(9-25-17)12-5-6-14(19)20-8-12/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyFCGFJNGBDVNDHI-UHFFFAOYSA-N
MW372.83 g/mol
LogP4.72
Rot. Bonds4

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

4-(6-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 58337823) has the molecular formula C18H13ClN2O3S and a molecular weight of 372.83 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID58337823
Molecular FormulaC18H13ClN2O3S
Molecular Weight372.83 g/mol
Exact Mass372.03
IUPAC Name4-(6-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2scc(-c3ccc(Cl)nc3)c2C(=O)O)c1
InChIInChI=1S/C18H13ClN2O3S/c1-10-3-2-4-11(7-10)16(22)21-17-15(18(23)24)13(9-25-17)12-5-6-14(19)20-8-12/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyFCGFJNGBDVNDHI-UHFFFAOYSA-N
XLogP4.72
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.72
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-methylbenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(6-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid (CID 58337823) is 4-(6-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid is Cc1cccc(C(=O)Nc2scc(-c3ccc(Cl)nc3)c2C(=O)O)c1.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is FCGFJNGBDVNDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3S/c1-10-3-2-4-11(7-10)16(22)21-17-15(18(23)24)13(9-25-17)12-5-6-14(19)20-8-12/h2-9H,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-(6-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid?
4-(6-chloro-3-pyridinyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 372.83 g/mol, XLogP of 4.72, 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-methylbenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58337823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).