5-[(5-chlorothiophen-2-yl)methylamino]-3-[6-oxo-5-(2-phenylethynyl)-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-1-(thiophene-3-carbonyl)pyrazole-4-carbonitrile

C31H19ClN6O2S3 — CID 145048449

About 5-[(5-chlorothiophen-2-yl)methylamino]-3-[6-oxo-5-(2-phenylethynyl)-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-1-(thiophene-3-carbonyl)pyrazole-4-carbonitrile

5-[(5-chlorothiophen-2-yl)methylamino]-3-[6-oxo-5-(2-phenylethynyl)-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-1-(thiophene-3-carbonyl)pyrazole-4-carbonitrile (PubChem CID 145048449) has the molecular formula C31H19ClN6O2S3 and a molecular weight of 639.19 g/mol. Its IUPAC name is 5-[(5-chlorothiophen-2-yl)methylamino]-3-[6-oxo-5-(2-phenylethynyl)-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-1-(thiophene-3-carbonyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[(5-chlorothiophen-2-yl)methylamino]-3-[6-oxo-5-(2-phenylethynyl)-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-1-(thiophene-3-carbonyl)pyrazole-4-carbonitrile
• PubChem CID: 145048449
• Molecular Formula: C31H19ClN6O2S3
• Molecular Weight: 639.19 g/mol
• Exact Mass: 638.04
• IUPAC Name: 5-[(5-chlorothiophen-2-yl)methylamino]-3-[6-oxo-5-(2-phenylethynyl)-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-1-(thiophene-3-carbonyl)pyrazole-4-carbonitrile
• SMILES: N#Cc1c(-c2cc(C#Cc3ccccc3)c(=O)n(Cc3cnsc3)c2)nn(C(=O)c2ccsc2)c1NCc1ccc(Cl)s1
• InChI: InChI=1S/C31H19ClN6O2S3/c32-27-9-8-25(43-27)15-34-29-26(13-33)28(36-38(29)31(40)23-10-11-41-19-23)24-12-22(7-6-20-4-2-1-3-5-20)30(39)37(17-24)16-21-14-35-42-18-21/h1-5,8-12,14,17-19,34H,15-16H2
• InChIKey: BOBFSCRAODGHBI-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 105.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.19
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chlorothiophen-2-yl)methylamino]-3-[6-oxo-5-(2-phenylethynyl)-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-1-(thiophene-3-carbonyl)pyrazole-4-carbonitrile?

The IUPAC name of 5-[(5-chlorothiophen-2-yl)methylamino]-3-[6-oxo-5-(2-phenylethynyl)-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-1-(thiophene-3-carbonyl)pyrazole-4-carbonitrile (CID 145048449) is 5-[(5-chlorothiophen-2-yl)methylamino]-3-[6-oxo-5-(2-phenylethynyl)-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-1-(thiophene-3-carbonyl)pyrazole-4-carbonitrile.

What is the SMILES notation for 5-[(5-chlorothiophen-2-yl)methylamino]-3-[6-oxo-5-(2-phenylethynyl)-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-1-(thiophene-3-carbonyl)pyrazole-4-carbonitrile?

The canonical SMILES for 5-[(5-chlorothiophen-2-yl)methylamino]-3-[6-oxo-5-(2-phenylethynyl)-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-1-(thiophene-3-carbonyl)pyrazole-4-carbonitrile is N#Cc1c(-c2cc(C#Cc3ccccc3)c(=O)n(Cc3cnsc3)c2)nn(C(=O)c2ccsc2)c1NCc1ccc(Cl)s1.

What is the InChIKey of 5-[(5-chlorothiophen-2-yl)methylamino]-3-[6-oxo-5-(2-phenylethynyl)-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-1-(thiophene-3-carbonyl)pyrazole-4-carbonitrile?

The InChIKey is BOBFSCRAODGHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19ClN6O2S3/c32-27-9-8-25(43-27)15-34-29-26(13-33)28(36-38(29)31(40)23-10-11-41-19-23)24-12-22(7-6-20-4-2-1-3-5-20)30(39)37(17-24)16-21-14-35-42-18-21/h1-5,8-12,14,17-19,34H,15-16H2.

What are the key properties of 5-[(5-chlorothiophen-2-yl)methylamino]-3-[6-oxo-5-(2-phenylethynyl)-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-1-(thiophene-3-carbonyl)pyrazole-4-carbonitrile?

5-[(5-chlorothiophen-2-yl)methylamino]-3-[6-oxo-5-(2-phenylethynyl)-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-1-(thiophene-3-carbonyl)pyrazole-4-carbonitrile has a molecular weight of 639.19 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-chlorothiophen-2-yl)methylamino]-3-[6-oxo-5-(2-phenylethynyl)-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-1-(thiophene-3-carbonyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 145048449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).