2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H32N2O4S — CID 2862665

About 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2862665) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 2862665
• Molecular Formula: C25H32N2O4S
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.21
• IUPAC Name: 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)C=Cc3ccc(OC)c(OC)c3)c2C(N)=O)C1
• InChI: InChI=1S/C25H32N2O4S/c1-6-25(2,3)16-9-10-17-20(14-16)32-24(22(17)23(26)29)27-21(28)12-8-15-7-11-18(30-4)19(13-15)31-5/h7-8,11-13,16H,6,9-10,14H2,1-5H3,(H2,26,29)(H,27,28)
• InChIKey: AZEQDWWMQATVAP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 90.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2862665) is 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(C)(C)C1CCc2c(sc(NC(=O)C=Cc3ccc(OC)c(OC)c3)c2C(N)=O)C1.

What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is AZEQDWWMQATVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-6-25(2,3)16-9-10-17-20(14-16)32-24(22(17)23(26)29)27-21(28)12-8-15-7-11-18(30-4)19(13-15)31-5/h7-8,11-13,16H,6,9-10,14H2,1-5H3,(H2,26,29)(H,27,28).

What are the key properties of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 456.61 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2862665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).