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

C27H29BrN2O3S — CID 137026856

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

(6S)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137026856) has the molecular formula C27H29BrN2O3S and a molecular weight of 541.51 g/mol. Its IUPAC name is (6S)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 137026856
• Molecular Formula: C27H29BrN2O3S
• Molecular Weight: 541.51 g/mol
• Exact Mass: 540.11
• IUPAC Name: (6S)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1cc(Br)cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c1O
• InChI: InChI=1S/C27H29BrN2O3S/c1-27(2,3)17-10-11-20-22(13-17)34-26(23(20)25(32)30-19-8-6-5-7-9-19)29-15-16-12-18(28)14-21(33-4)24(16)31/h5-9,12,14-15,17,31H,10-11,13H2,1-4H3,(H,30,32)/t17-/m0/s1
• InChIKey: BJSLDTRGDPYNTG-KRWDZBQOSA-N
• XLogP: 7.38
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
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-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137026856) is (6S)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(Br)cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c1O.

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

The InChIKey is BJSLDTRGDPYNTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29BrN2O3S/c1-27(2,3)17-10-11-20-22(13-17)34-26(23(20)25(32)30-19-8-6-5-7-9-19)29-15-16-12-18(28)14-21(33-4)24(16)31/h5-9,12,14-15,17,31H,10-11,13H2,1-4H3,(H,30,32)/t17-/m0/s1.

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

(6S)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 541.51 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137026856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).