2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C28H24Cl2N2O3S — CID 126092300

About 2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126092300) has the molecular formula C28H24Cl2N2O3S and a molecular weight of 539.48 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126092300
• Molecular Formula: C28H24Cl2N2O3S
• Molecular Weight: 539.48 g/mol
• Exact Mass: 538.09
• IUPAC Name: 2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(NCc1ccco1)c1c(N=Cc2cc(Cl)ccc2OCc2ccccc2Cl)sc2c1CCCC2
• InChI: InChI=1S/C28H24Cl2N2O3S/c29-20-11-12-24(35-17-18-6-1-3-9-23(18)30)19(14-20)15-32-28-26(22-8-2-4-10-25(22)36-28)27(33)31-16-21-7-5-13-34-21/h1,3,5-7,9,11-15H,2,4,8,10,16-17H2,(H,31,33)
• InChIKey: XPEQEIPFBARYEZ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	7.79
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 2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126092300) is 2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCc1ccco1)c1c(N=Cc2cc(Cl)ccc2OCc2ccccc2Cl)sc2c1CCCC2.

What is the InChIKey of 2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is XPEQEIPFBARYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O3S/c29-20-11-12-24(35-17-18-6-1-3-9-23(18)30)19(14-20)15-32-28-26(22-8-2-4-10-25(22)36-28)27(33)31-16-21-7-5-13-34-21/h1,3,5-7,9,11-15H,2,4,8,10,16-17H2,(H,31,33).

What are the key properties of 2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 539.48 g/mol, XLogP of 7.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126092300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).