N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C25H25F3N2O3S — CID 28963338

About N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 28963338) has the molecular formula C25H25F3N2O3S and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 28963338
• Molecular Formula: C25H25F3N2O3S
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.15
• IUPAC Name: N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2cccc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C25H25F3N2O3S/c1-24(2,3)14-9-10-17-19(13-14)34-23(30-21(31)18-8-5-11-33-18)20(17)22(32)29-16-7-4-6-15(12-16)25(26,27)28/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,29,32)(H,30,31)/t14-/m0/s1
• InChIKey: NBYSZFASLRMJKX-AWEZNQCLSA-N
• XLogP: 7.02
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 28963338) is N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2cccc(C(F)(F)F)c2)C1.

What is the InChIKey of N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The InChIKey is NBYSZFASLRMJKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H25F3N2O3S/c1-24(2,3)14-9-10-17-19(13-14)34-23(30-21(31)18-8-5-11-33-18)20(17)22(32)29-16-7-4-6-15(12-16)25(26,27)28/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,29,32)(H,30,31)/t14-/m0/s1.

What are the key properties of N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 490.55 g/mol, XLogP of 7.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-6-tert-butyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 28963338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).