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

C33H32FN3O6S2 — CID 129158963

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

thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate (PubChem CID 129158963) has the molecular formula C33H32FN3O6S2 and a molecular weight of 649.77 g/mol. Its IUPAC name is thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate.

Molecular Properties

• Compound Name: thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
• PubChem CID: 129158963
• Molecular Formula: C33H32FN3O6S2
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.17
• IUPAC Name: thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
• SMILES: O=C(Oc1cccs1)N(CC1C2CN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC12)c1ccc(N2CCOCC2)c(F)c1
• InChI: InChI=1S/C33H32FN3O6S2/c34-30-19-23(8-13-31(30)35-14-16-41-17-15-35)37(33(38)43-32-7-4-18-44-32)22-29-27-20-36(21-28(27)29)45(39,40)26-11-9-25(10-12-26)42-24-5-2-1-3-6-24/h1-13,18-19,27-29H,14-17,20-22H2
• InChIKey: LLBSAEZJHCYEEW-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 88.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
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-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?

The IUPAC name of thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate (CID 129158963) is thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate.

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

The canonical SMILES for thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate is O=C(Oc1cccs1)N(CC1C2CN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC12)c1ccc(N2CCOCC2)c(F)c1.

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

The InChIKey is LLBSAEZJHCYEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O6S2/c34-30-19-23(8-13-31(30)35-14-16-41-17-15-35)37(33(38)43-32-7-4-18-44-32)22-29-27-20-36(21-28(27)29)45(39,40)26-11-9-25(10-12-26)42-24-5-2-1-3-6-24/h1-13,18-19,27-29H,14-17,20-22H2.

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

thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate has a molecular weight of 649.77 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate is sourced from PubChem (CID 129158963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).