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

C20H20Cl2N2O2S — CID 5097970

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

2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5097970) has the molecular formula C20H20Cl2N2O2S and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 5097970
• Molecular Formula: C20H20Cl2N2O2S
• Molecular Weight: 423.37 g/mol
• Exact Mass: 422.06
• IUPAC Name: 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCC1CCc2c(sc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1
• InChI: InChI=1S/C20H20Cl2N2O2S/c1-2-11-3-6-13-16(10-11)27-20(18(13)19(23)26)24-17(25)8-5-12-4-7-14(21)15(22)9-12/h4-5,7-9,11H,2-3,6,10H2,1H3,(H2,23,26)(H,24,25)
• InChIKey: MEYQSDRRCVNQBY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.37
LogP ≤ 5	5.32
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-(3,4-dichlorophenyl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5097970) is 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC1CCc2c(sc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1.

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

The InChIKey is MEYQSDRRCVNQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2S/c1-2-11-3-6-13-16(10-11)27-20(18(13)19(23)26)24-17(25)8-5-12-4-7-14(21)15(22)9-12/h4-5,7-9,11H,2-3,6,10H2,1H3,(H2,23,26)(H,24,25).

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

2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 423.37 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5097970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).