3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile

C25H21ClN6O4S2 — CID 139831551

About 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile

3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile (PubChem CID 139831551) has the molecular formula C25H21ClN6O4S2 and a molecular weight of 569.07 g/mol. Its IUPAC name is 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile
• PubChem CID: 139831551
• Molecular Formula: C25H21ClN6O4S2
• Molecular Weight: 569.07 g/mol
• Exact Mass: 568.08
• IUPAC Name: 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile
• SMILES: N#CCCC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ncc(-c2cccc[n+]2[O-])cn1
• InChI: InChI=1S/C25H21ClN6O4S2/c26-19-7-6-17-12-23(37-22(17)13-19)38(35,36)30-10-11-31(20(16-30)4-3-8-27)25(33)24-28-14-18(15-29-24)21-5-1-2-9-32(21)34/h1-2,5-7,9,12-15,20H,3-4,10-11,16H2
• InChIKey: WHORXBSWUUUEBW-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 134.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.07
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile?

The IUPAC name of 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile (CID 139831551) is 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile.

What is the SMILES notation for 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile?

The canonical SMILES for 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile is N#CCCC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ncc(-c2cccc[n+]2[O-])cn1.

What is the InChIKey of 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile?

The InChIKey is WHORXBSWUUUEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O4S2/c26-19-7-6-17-12-23(37-22(17)13-19)38(35,36)30-10-11-31(20(16-30)4-3-8-27)25(33)24-28-14-18(15-29-24)21-5-1-2-9-32(21)34/h1-2,5-7,9,12-15,20H,3-4,10-11,16H2.

What are the key properties of 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile?

3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile has a molecular weight of 569.07 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile is sourced from PubChem (CID 139831551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).