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

C25H28N2O4S — CID 126097628

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

N-(furan-2-ylmethyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126097628) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126097628
• Molecular Formula: C25H28N2O4S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.18
• IUPAC Name: N-(furan-2-ylmethyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1OC(C)C
• InChI: InChI=1S/C25H28N2O4S/c1-16(2)31-20-11-10-17(13-21(20)29-3)14-27-25-23(19-8-4-5-9-22(19)32-25)24(28)26-15-18-7-6-12-30-18/h6-7,10-14,16H,4-5,8-9,15H2,1-3H3,(H,26,28)
• InChIKey: SGAKWCWQOMQGQK-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(furan-2-ylmethyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126097628) is N-(furan-2-ylmethyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-(furan-2-ylmethyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1OC(C)C.

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

The InChIKey is SGAKWCWQOMQGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-16(2)31-20-11-10-17(13-21(20)29-3)14-27-25-23(19-8-4-5-9-22(19)32-25)24(28)26-15-18-7-6-12-30-18/h6-7,10-14,16H,4-5,8-9,15H2,1-3H3,(H,26,28).

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

N-(furan-2-ylmethyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126097628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).