propyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H24FNO3S — CID 3264575

About propyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3264575) has the molecular formula C22H24FNO3S and a molecular weight of 401.50 g/mol. Its IUPAC name is propyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3264575
• Molecular Formula: C22H24FNO3S
• Molecular Weight: 401.50 g/mol
• Exact Mass: 401.15
• IUPAC Name: propyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCOC(=O)c1c(NC(=O)C=Cc2ccc(F)cc2)sc2c1CCC(C)C2
• InChI: InChI=1S/C22H24FNO3S/c1-3-12-27-22(26)20-17-10-4-14(2)13-18(17)28-21(20)24-19(25)11-7-15-5-8-16(23)9-6-15/h5-9,11,14H,3-4,10,12-13H2,1-2H3,(H,24,25)
• InChIKey: GKZWMYLPOOSGDG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.50
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3264575) is propyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for propyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)C=Cc2ccc(F)cc2)sc2c1CCC(C)C2.

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

The InChIKey is GKZWMYLPOOSGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3S/c1-3-12-27-22(26)20-17-10-4-14(2)13-18(17)28-21(20)24-19(25)11-7-15-5-8-16(23)9-6-15/h5-9,11,14H,3-4,10,12-13H2,1-2H3,(H,24,25).

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

propyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3264575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).