(6S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C34H33BrCl2N2O3S — CID 126099265

About (6S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126099265) has the molecular formula C34H33BrCl2N2O3S and a molecular weight of 700.53 g/mol. Its IUPAC name is (6S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126099265
• Molecular Formula: C34H33BrCl2N2O3S
• Molecular Weight: 700.53 g/mol
• Exact Mass: 698.08
• IUPAC Name: (6S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc(Br)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C34H33BrCl2N2O3S/c1-34(2,3)22-7-14-26-29(17-22)43-33(30(26)32(40)39-25-12-10-24(37)11-13-25)38-18-21-15-27(35)31(28(16-21)41-4)42-19-20-5-8-23(36)9-6-20/h5-6,8-13,15-16,18,22H,7,14,17,19H2,1-4H3,(H,39,40)/t22-/m0/s1
• InChIKey: XTRVZHDXGAADCP-QFIPXVFZSA-N
• XLogP: 10.56
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.53
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126099265) is (6S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc(Br)c1OCc1ccc(Cl)cc1.

What is the InChIKey of (6S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is XTRVZHDXGAADCP-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H33BrCl2N2O3S/c1-34(2,3)22-7-14-26-29(17-22)43-33(30(26)32(40)39-25-12-10-24(37)11-13-25)38-18-21-15-27(35)31(28(16-21)41-4)42-19-20-5-8-23(36)9-6-20/h5-6,8-13,15-16,18,22H,7,14,17,19H2,1-4H3,(H,39,40)/t22-/m0/s1.

What are the key properties of (6S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 700.53 g/mol, XLogP of 10.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126099265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).