[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone

C27H27ClN6O7S3 — CID 139831607

About [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone

[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone (PubChem CID 139831607) has the molecular formula C27H27ClN6O7S3 and a molecular weight of 679.20 g/mol. Its IUPAC name is [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone
• PubChem CID: 139831607
• Molecular Formula: C27H27ClN6O7S3
• Molecular Weight: 679.20 g/mol
• Exact Mass: 678.08
• IUPAC Name: [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone
• SMILES: O=C(c1ncc(-c2cccc[n+]2[O-])cn1)N1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1CS(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C27H27ClN6O7S3/c28-21-5-4-19-13-25(42-24(19)14-21)44(39,40)32-7-8-33(22(17-32)18-43(37,38)31-9-11-41-12-10-31)27(35)26-29-15-20(16-30-26)23-3-1-2-6-34(23)36/h1-6,13-16,22H,7-12,17-18H2
• InChIKey: QKIDJMMMNAYUIN-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 157.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.20
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone?

The IUPAC name of [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone (CID 139831607) is [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone.

What is the SMILES notation for [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone?

The canonical SMILES for [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone is O=C(c1ncc(-c2cccc[n+]2[O-])cn1)N1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1CS(=O)(=O)N1CCOCC1.

What is the InChIKey of [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone?

The InChIKey is QKIDJMMMNAYUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O7S3/c28-21-5-4-19-13-25(42-24(19)14-21)44(39,40)32-7-8-33(22(17-32)18-43(37,38)31-9-11-41-12-10-31)27(35)26-29-15-20(16-30-26)23-3-1-2-6-34(23)36/h1-6,13-16,22H,7-12,17-18H2.

What are the key properties of [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone?

[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone has a molecular weight of 679.20 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-(morpholin-4-ylsulfonylmethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone is sourced from PubChem (CID 139831607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).