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

C27H22N6O4S2 — CID 139831634

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

3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile (PubChem CID 139831634) has the molecular formula C27H22N6O4S2 and a molecular weight of 558.65 g/mol. Its IUPAC name is 3-[4-[(6-ethynyl-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-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile
• PubChem CID: 139831634
• Molecular Formula: C27H22N6O4S2
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.11
• IUPAC Name: 3-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile
• SMILES: C#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5cccc[n+]5[O-])cn4)C(CCC#N)C3)sc2c1
• InChI: InChI=1S/C27H22N6O4S2/c1-2-19-8-9-20-15-25(38-24(20)14-19)39(36,37)31-12-13-32(22(18-31)6-5-10-28)27(34)26-29-16-21(17-30-26)23-7-3-4-11-33(23)35/h1,3-4,7-9,11,14-17,22H,5-6,12-13,18H2
• InChIKey: BKPWNWAIHZDFQX-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 134.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	2.79
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-ethynyl-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-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile (CID 139831634) is 3-[4-[(6-ethynyl-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-ethynyl-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-ethynyl-1-benzothiophen-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]propanenitrile is C#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5cccc[n+]5[O-])cn4)C(CCC#N)C3)sc2c1.

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

The InChIKey is BKPWNWAIHZDFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4S2/c1-2-19-8-9-20-15-25(38-24(20)14-19)39(36,37)31-12-13-32(22(18-31)6-5-10-28)27(34)26-29-16-21(17-30-26)23-7-3-4-11-33(23)35/h1,3-4,7-9,11,14-17,22H,5-6,12-13,18H2.

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

3-[4-[(6-ethynyl-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 558.65 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(6-ethynyl-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 139831634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).