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

C26H25FN2O3S — CID 26874894

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

ethyl 4-[[(6R)-2-[(3-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (PubChem CID 26874894) has the molecular formula C26H25FN2O3S and a molecular weight of 464.56 g/mol. Its IUPAC name is ethyl 4-[[(6R)-2-[(3-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(6R)-2-[(3-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
• PubChem CID: 26874894
• Molecular Formula: C26H25FN2O3S
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.16
• IUPAC Name: ethyl 4-[[(6R)-2-[(3-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)c2c(N=Cc3cccc(F)c3)sc3c2CC[C@@H](C)C3)cc1
• InChI: InChI=1S/C26H25FN2O3S/c1-3-32-26(31)18-8-10-20(11-9-18)29-24(30)23-21-12-7-16(2)13-22(21)33-25(23)28-15-17-5-4-6-19(27)14-17/h4-6,8-11,14-16H,3,7,12-13H2,1-2H3,(H,29,30)/t16-/m1/s1
• InChIKey: DRMCAGNNYUYBQQ-MRXNPFEDSA-N
• XLogP: 6.19
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	6.19
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 ethyl 4-[[(6R)-2-[(3-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[(6R)-2-[(3-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (CID 26874894) is ethyl 4-[[(6R)-2-[(3-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[(6R)-2-[(3-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2c(N=Cc3cccc(F)c3)sc3c2CC[C@@H](C)C3)cc1.

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

The InChIKey is DRMCAGNNYUYBQQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25FN2O3S/c1-3-32-26(31)18-8-10-20(11-9-18)29-24(30)23-21-12-7-16(2)13-22(21)33-25(23)28-15-17-5-4-6-19(27)14-17/h4-6,8-11,14-16H,3,7,12-13H2,1-2H3,(H,29,30)/t16-/m1/s1.

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

ethyl 4-[[(6R)-2-[(3-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate has a molecular weight of 464.56 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(6R)-2-[(3-fluorophenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 26874894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).