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

C23H26Cl2N2O2S — CID 4093812

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

2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4093812) has the molecular formula C23H26Cl2N2O2S and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4093812
• Molecular Formula: C23H26Cl2N2O2S
• Molecular Weight: 465.45 g/mol
• Exact Mass: 464.11
• IUPAC Name: 2-[3-(2,4-dichlorophenyl)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(Cl)cc3Cl)c2C(N)=O)C1
• InChI: InChI=1S/C23H26Cl2N2O2S/c1-4-23(2,3)14-7-9-16-18(11-14)30-22(20(16)21(26)29)27-19(28)10-6-13-5-8-15(24)12-17(13)25/h5-6,8,10,12,14H,4,7,9,11H2,1-3H3,(H2,26,29)(H,27,28)
• InChIKey: RUQKZHYGCDHETP-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.45
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4093812) is 2-[3-(2,4-dichlorophenyl)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-(2,4-dichlorophenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[3-(2,4-dichlorophenyl)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(Cl)cc3Cl)c2C(N)=O)C1.

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

The InChIKey is RUQKZHYGCDHETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O2S/c1-4-23(2,3)14-7-9-16-18(11-14)30-22(20(16)21(26)29)27-19(28)10-6-13-5-8-15(24)12-17(13)25/h5-6,8,10,12,14H,4,7,9,11H2,1-3H3,(H2,26,29)(H,27,28).

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

2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 465.45 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4093812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).