3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide

C20H15ClFN3OS2 — CID 56519014

About 3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 56519014) has the molecular formula C20H15ClFN3OS2 and a molecular weight of 431.95 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 56519014
• Molecular Formula: C20H15ClFN3OS2
• Molecular Weight: 431.95 g/mol
• Exact Mass: 431.03
• IUPAC Name: 3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(NCCCc1nc(-c2ccncc2)cs1)c1sc2cc(F)ccc2c1Cl
• InChI: InChI=1S/C20H15ClFN3OS2/c21-18-14-4-3-13(22)10-16(14)28-19(18)20(26)24-7-1-2-17-25-15(11-27-17)12-5-8-23-9-6-12/h3-6,8-11H,1-2,7H2,(H,24,26)
• InChIKey: QMPKVAYQWSRHOU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.95
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide (CID 56519014) is 3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide is O=C(NCCCc1nc(-c2ccncc2)cs1)c1sc2cc(F)ccc2c1Cl.

What is the InChIKey of 3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide?

The InChIKey is QMPKVAYQWSRHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3OS2/c21-18-14-4-3-13(22)10-16(14)28-19(18)20(26)24-7-1-2-17-25-15(11-27-17)12-5-8-23-9-6-12/h3-6,8-11H,1-2,7H2,(H,24,26).

What are the key properties of 3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide?

3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 431.95 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-fluoro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 56519014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).