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

C31H29F3N2O2S — CID 126099824

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

(6S)-6-tert-butyl-N-phenyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126099824) has the molecular formula C31H29F3N2O2S and a molecular weight of 550.65 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-phenyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-phenyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126099824
• Molecular Formula: C31H29F3N2O2S
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.19
• IUPAC Name: (6S)-6-tert-butyl-N-phenyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)c2C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C31H29F3N2O2S/c1-30(2,3)20-12-14-24-26(17-20)39-29(27(24)28(37)36-22-10-5-4-6-11-22)35-18-23-13-15-25(38-23)19-8-7-9-21(16-19)31(32,33)34/h4-11,13,15-16,18,20H,12,14,17H2,1-3H3,(H,36,37)/t20-/m0/s1
• InChIKey: ZQNATACYYIVLNK-FQEVSTJZSA-N
• XLogP: 9.18
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-6-tert-butyl-N-phenyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126099824) is (6S)-6-tert-butyl-N-phenyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-N-phenyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)c2C(=O)Nc2ccccc2)C1.

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

The InChIKey is ZQNATACYYIVLNK-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H29F3N2O2S/c1-30(2,3)20-12-14-24-26(17-20)39-29(27(24)28(37)36-22-10-5-4-6-11-22)35-18-23-13-15-25(38-23)19-8-7-9-21(16-19)31(32,33)34/h4-11,13,15-16,18,20H,12,14,17H2,1-3H3,(H,36,37)/t20-/m0/s1.

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

(6S)-6-tert-butyl-N-phenyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 550.65 g/mol, XLogP of 9.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-phenyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126099824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).