thiophen-2-yl N-[[3-(4-acetamidophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate

C29H31FN4O6S2 — CID 129158930

About thiophen-2-yl N-[[3-(4-acetamidophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate

thiophen-2-yl N-[[3-(4-acetamidophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate (PubChem CID 129158930) has the molecular formula C29H31FN4O6S2 and a molecular weight of 614.72 g/mol. Its IUPAC name is thiophen-2-yl N-[[3-(4-acetamidophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate.

Molecular Properties

• Compound Name: thiophen-2-yl N-[[3-(4-acetamidophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
• PubChem CID: 129158930
• Molecular Formula: C29H31FN4O6S2
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.17
• IUPAC Name: thiophen-2-yl N-[[3-(4-acetamidophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CC3C(CN(C(=O)Oc4cccs4)c4ccc(N5CCOCC5)c(F)c4)C3C2)cc1
• InChI: InChI=1S/C29H31FN4O6S2/c1-19(35)31-20-4-7-22(8-5-20)42(37,38)33-16-23-24(17-33)25(23)18-34(29(36)40-28-3-2-14-41-28)21-6-9-27(26(30)15-21)32-10-12-39-13-11-32/h2-9,14-15,23-25H,10-13,16-18H2,1H3,(H,31,35)
• InChIKey: XTSXEXVBVQASHP-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl N-[[3-(4-acetamidophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?

The IUPAC name of thiophen-2-yl N-[[3-(4-acetamidophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate (CID 129158930) is thiophen-2-yl N-[[3-(4-acetamidophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate.

What is the SMILES notation for thiophen-2-yl N-[[3-(4-acetamidophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?

The canonical SMILES for thiophen-2-yl N-[[3-(4-acetamidophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate is CC(=O)Nc1ccc(S(=O)(=O)N2CC3C(CN(C(=O)Oc4cccs4)c4ccc(N5CCOCC5)c(F)c4)C3C2)cc1.

What is the InChIKey of thiophen-2-yl N-[[3-(4-acetamidophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?

The InChIKey is XTSXEXVBVQASHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O6S2/c1-19(35)31-20-4-7-22(8-5-20)42(37,38)33-16-23-24(17-33)25(23)18-34(29(36)40-28-3-2-14-41-28)21-6-9-27(26(30)15-21)32-10-12-39-13-11-32/h2-9,14-15,23-25H,10-13,16-18H2,1H3,(H,31,35).

What are the key properties of thiophen-2-yl N-[[3-(4-acetamidophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?

thiophen-2-yl N-[[3-(4-acetamidophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate has a molecular weight of 614.72 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for thiophen-2-yl N-[[3-(4-acetamidophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate is sourced from PubChem (CID 129158930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).