N-(furan-2-ylmethyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H24N2O3S — CID 137120612

About N-(furan-2-ylmethyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(furan-2-ylmethyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 137120612) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 137120612
• Molecular Formula: C24H24N2O3S
• Molecular Weight: 420.53 g/mol
• Exact Mass: 420.15
• IUPAC Name: N-(furan-2-ylmethyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C=CCc1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1O
• InChI: InChI=1S/C24H24N2O3S/c1-2-6-17-13-16(10-11-20(17)27)14-26-24-22(19-8-3-4-9-21(19)30-24)23(28)25-15-18-7-5-12-29-18/h2,5,7,10-14,27H,1,3-4,6,8-9,15H2,(H,25,28)
• InChIKey: NARJNTGHQLQZFC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 74.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.53
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
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-(furan-2-ylmethyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-(furan-2-ylmethyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 137120612) is N-(furan-2-ylmethyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-(furan-2-ylmethyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CCc1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1O.

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

The InChIKey is NARJNTGHQLQZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-2-6-17-13-16(10-11-20(17)27)14-26-24-22(19-8-3-4-9-21(19)30-24)23(28)25-15-18-7-5-12-29-18/h2,5,7,10-14,27H,1,3-4,6,8-9,15H2,(H,25,28).

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

N-(furan-2-ylmethyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 137120612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).