2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H32N2O2S — CID 5161605

About 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5161605) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 5161605
• Molecular Formula: C25H32N2O2S
• Molecular Weight: 424.61 g/mol
• Exact Mass: 424.22
• IUPAC Name: 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCCC1CCc2c(sc(NC(=O)C=Cc3ccc(C(C)(C)C)cc3)c2C(N)=O)C1
• InChI: InChI=1S/C25H32N2O2S/c1-5-6-17-9-13-19-20(15-17)30-24(22(19)23(26)29)27-21(28)14-10-16-7-11-18(12-8-16)25(2,3)4/h7-8,10-12,14,17H,5-6,9,13,15H2,1-4H3,(H2,26,29)(H,27,28)
• InChIKey: BANPZUOBDASXEV-UHFFFAOYSA-N
• XLogP: 5.70
• 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	424.61
LogP ≤ 5	5.70
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-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5161605) is 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCC1CCc2c(sc(NC(=O)C=Cc3ccc(C(C)(C)C)cc3)c2C(N)=O)C1.

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

The InChIKey is BANPZUOBDASXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-5-6-17-9-13-19-20(15-17)30-24(22(19)23(26)29)27-21(28)14-10-16-7-11-18(12-8-16)25(2,3)4/h7-8,10-12,14,17H,5-6,9,13,15H2,1-4H3,(H2,26,29)(H,27,28).

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

2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 424.61 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5161605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).