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

C27H28Cl2N2O2S — CID 126090063

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

(6S)-6-tert-butyl-2-[(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126090063) has the molecular formula C27H28Cl2N2O2S and a molecular weight of 515.51 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126090063
• Molecular Formula: C27H28Cl2N2O2S
• Molecular Weight: 515.51 g/mol
• Exact Mass: 514.12
• IUPAC Name: (6S)-6-tert-butyl-2-[(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc1Cl
• InChI: InChI=1S/C27H28Cl2N2O2S/c1-27(2,3)17-6-11-20-23(14-17)34-26(30-15-16-5-12-22(33-4)21(29)13-16)24(20)25(32)31-19-9-7-18(28)8-10-19/h5,7-10,12-13,15,17H,6,11,14H2,1-4H3,(H,31,32)/t17-/m0/s1
• InChIKey: OMGLBEIUUZEUIA-KRWDZBQOSA-N
• XLogP: 8.22
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	8.22
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-2-[(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126090063) is (6S)-6-tert-butyl-2-[(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc1Cl.

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

The InChIKey is OMGLBEIUUZEUIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28Cl2N2O2S/c1-27(2,3)17-6-11-20-23(14-17)34-26(30-15-16-5-12-22(33-4)21(29)13-16)24(20)25(32)31-19-9-7-18(28)8-10-19/h5,7-10,12-13,15,17H,6,11,14H2,1-4H3,(H,31,32)/t17-/m0/s1.

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

(6S)-6-tert-butyl-2-[(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 515.51 g/mol, XLogP of 8.22, 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-2-[(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126090063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).