(6R)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H25ClN2O3S — CID 41271138

About (6R)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 41271138) has the molecular formula C25H25ClN2O3S and a molecular weight of 469.01 g/mol. Its IUPAC name is (6R)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 41271138
• Molecular Formula: C25H25ClN2O3S
• Molecular Weight: 469.01 g/mol
• Exact Mass: 468.13
• IUPAC Name: (6R)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccc(OC)c(Cl)c2)CC[C@@H](C)C3)cc1
• InChI: InChI=1S/C25H25ClN2O3S/c1-15-4-10-19-22(12-15)32-25(27-14-16-5-8-18(30-2)9-6-16)23(19)24(29)28-17-7-11-21(31-3)20(26)13-17/h5-9,11,13-15H,4,10,12H2,1-3H3,(H,28,29)/t15-/m1/s1
• InChIKey: WHADMAFRKXJTLI-OAHLLOKOSA-N
• XLogP: 6.55
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.01
LogP ≤ 5	6.55
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 (6R)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 41271138) is (6R)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccc(OC)c(Cl)c2)CC[C@@H](C)C3)cc1.

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

The InChIKey is WHADMAFRKXJTLI-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25ClN2O3S/c1-15-4-10-19-22(12-15)32-25(27-14-16-5-8-18(30-2)9-6-16)23(19)24(29)28-17-7-11-21(31-3)20(26)13-17/h5-9,11,13-15H,4,10,12H2,1-3H3,(H,28,29)/t15-/m1/s1.

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

(6R)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 469.01 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 41271138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).