2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

About 2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 21207194) has the molecular formula C25H20Cl2N2O3S and a molecular weight of 499.42 g/mol. Its IUPAC name is 2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name	2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID	21207194
Molecular Formula	C25H20Cl2N2O3S
Molecular Weight	499.42 g/mol
Exact Mass	498.06
IUPAC Name	2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES	O=C(NCc1ccco1)c1c(/N=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)sc2c1CCCC2
InChI	InChI=1S/C25H20Cl2N2O3S/c26-15-7-9-20(27)19(12-15)21-10-8-17(32-21)14-29-25-23(18-5-1-2-6-22(18)33-25)24(30)28-13-16-4-3-11-31-16/h3-4,7-12,14H,1-2,5-6,13H2,(H,28,30)/b29-14-
InChIKey	IVVGVKHHZRLBQH-NUJZUDFISA-N
XLogP	7.47
TPSA	67.74 Å²
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	499.42
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 21207194) is 2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCc1ccco1)c1c(/N=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)sc2c1CCCC2.

What is the InChIKey of 2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is IVVGVKHHZRLBQH-NUJZUDFISA-N. The full InChI is InChI=1S/C25H20Cl2N2O3S/c26-15-7-9-20(27)19(12-15)21-10-8-17(32-21)14-29-25-23(18-5-1-2-6-22(18)33-25)24(30)28-13-16-4-3-11-31-16/h3-4,7-12,14H,1-2,5-6,13H2,(H,28,30)/b29-14-.

What are the key properties of 2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 499.42 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 21207194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).