2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone

C30H29N7O5S2 — CID 139831477

About 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone

2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone (PubChem CID 139831477) has the molecular formula C30H29N7O5S2 and a molecular weight of 631.74 g/mol. Its IUPAC name is 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone
• PubChem CID: 139831477
• Molecular Formula: C30H29N7O5S2
• Molecular Weight: 631.74 g/mol
• Exact Mass: 631.17
• IUPAC Name: 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone
• SMILES: C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5cccc[n+]5[O-])cn4)C(CC(=O)N4CCSCC4)C3)cc2c1
• InChI: InChI=1S/C30H29N7O5S2/c1-2-21-6-7-25-22(15-21)16-27(33-25)44(41,42)35-9-10-36(24(20-35)17-28(38)34-11-13-43-14-12-34)30(39)29-31-18-23(19-32-29)26-5-3-4-8-37(26)40/h1,3-8,15-16,18-19,24,33H,9-14,17,20H2
• InChIKey: OGCUZNVDDBUFQU-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 146.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.74
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
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 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone?

The IUPAC name of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone (CID 139831477) is 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone.

What is the SMILES notation for 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone?

The canonical SMILES for 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5cccc[n+]5[O-])cn4)C(CC(=O)N4CCSCC4)C3)cc2c1.

What is the InChIKey of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone?

The InChIKey is OGCUZNVDDBUFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O5S2/c1-2-21-6-7-25-22(15-21)16-27(33-25)44(41,42)35-9-10-36(24(20-35)17-28(38)34-11-13-43-14-12-34)30(39)29-31-18-23(19-32-29)26-5-3-4-8-37(26)40/h1,3-8,15-16,18-19,24,33H,9-14,17,20H2.

What are the key properties of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone?

2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone has a molecular weight of 631.74 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 139831477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).