methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

C27H28N2O5S — CID 26874908

About methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (PubChem CID 26874908) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
• PubChem CID: 26874908
• Molecular Formula: C27H28N2O5S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.17
• IUPAC Name: methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)c2c(N=Cc3ccc(OC)c(OC)c3)sc3c2CC[C@H](C)C3)cc1
• InChI: InChI=1S/C27H28N2O5S/c1-16-5-11-20-23(13-16)35-26(28-15-17-6-12-21(32-2)22(14-17)33-3)24(20)25(30)29-19-9-7-18(8-10-19)27(31)34-4/h6-10,12,14-16H,5,11,13H2,1-4H3,(H,29,30)/t16-/m0/s1
• InChIKey: CITLJTAPXPGXCH-INIZCTEOSA-N
• XLogP: 5.68
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?

The IUPAC name of methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (CID 26874908) is methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?

The canonical SMILES for methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2c(N=Cc3ccc(OC)c(OC)c3)sc3c2CC[C@H](C)C3)cc1.

What is the InChIKey of methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?

The InChIKey is CITLJTAPXPGXCH-INIZCTEOSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-16-5-11-20-23(13-16)35-26(28-15-17-6-12-21(32-2)22(14-17)33-3)24(20)25(30)29-19-9-7-18(8-10-19)27(31)34-4/h6-10,12,14-16H,5,11,13H2,1-4H3,(H,29,30)/t16-/m0/s1.

What are the key properties of methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?

methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate has a molecular weight of 492.60 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 26874908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).