(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H27ClN2OS2 — CID 126088254

About (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126088254) has the molecular formula C25H27ClN2OS2 and a molecular weight of 471.09 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126088254
• Molecular Formula: C25H27ClN2OS2
• Molecular Weight: 471.09 g/mol
• Exact Mass: 470.13
• IUPAC Name: (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccsc1C=Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CC[C@@H](C(C)(C)C)C2
• InChI: InChI=1S/C25H27ClN2OS2/c1-15-11-12-30-21(15)14-27-24-22(23(29)28-18-8-6-17(26)7-9-18)19-10-5-16(25(2,3)4)13-20(19)31-24/h6-9,11-12,14,16H,5,10,13H2,1-4H3,(H,28,29)/t16-/m1/s1
• InChIKey: OSRFSEGYCDILMZ-MRXNPFEDSA-N
• XLogP: 7.93
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.09
LogP ≤ 5	7.93
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 (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126088254) is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccsc1C=Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CC[C@@H](C(C)(C)C)C2.

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

The InChIKey is OSRFSEGYCDILMZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27ClN2OS2/c1-15-11-12-30-21(15)14-27-24-22(23(29)28-18-8-6-17(26)7-9-18)19-10-5-16(25(2,3)4)13-20(19)31-24/h6-9,11-12,14,16H,5,10,13H2,1-4H3,(H,28,29)/t16-/m1/s1.

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

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 471.09 g/mol, XLogP of 7.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126088254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).