N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C35H35ClN2O3S — CID 126002647

About N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126002647) has the molecular formula C35H35ClN2O3S and a molecular weight of 599.20 g/mol. Its IUPAC name is N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126002647
• Molecular Formula: C35H35ClN2O3S
• Molecular Weight: 599.20 g/mol
• Exact Mass: 598.21
• IUPAC Name: N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C=CCc1cc(C=Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(OCC)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C35H35ClN2O3S/c1-3-10-27-19-26(20-30(40-4-2)33(27)41-23-25-15-17-28(36)18-16-25)22-38-35-32(29-13-8-9-14-31(29)42-35)34(39)37-21-24-11-6-5-7-12-24/h3,5-7,11-12,15-20,22H,1,4,8-10,13-14,21,23H2,2H3,(H,37,39)
• InChIKey: COJJRKZHEQDIIQ-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.20
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126002647) is N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CCc1cc(C=Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(OCC)c1OCc1ccc(Cl)cc1.

What is the InChIKey of N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is COJJRKZHEQDIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN2O3S/c1-3-10-27-19-26(20-30(40-4-2)33(27)41-23-25-15-17-28(36)18-16-25)22-38-35-32(29-13-8-9-14-31(29)42-35)34(39)37-21-24-11-6-5-7-12-24/h3,5-7,11-12,15-20,22H,1,4,8-10,13-14,21,23H2,2H3,(H,37,39).

What are the key properties of N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 599.20 g/mol, XLogP of 8.67, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126002647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).