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

C23H26FNO3S — CID 3398151

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

methyl 6-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3398151) has the molecular formula C23H26FNO3S and a molecular weight of 415.53 g/mol. Its IUPAC name is methyl 6-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3398151
• Molecular Formula: C23H26FNO3S
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.16
• IUPAC Name: methyl 6-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C=Cc2ccc(F)cc2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C23H26FNO3S/c1-23(2,3)15-8-11-17-18(13-15)29-21(20(17)22(27)28-4)25-19(26)12-7-14-5-9-16(24)10-6-14/h5-7,9-10,12,15H,8,11,13H2,1-4H3,(H,25,26)
• InChIKey: SORBEGYCPCOGBG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	5.48
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 methyl 6-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 6-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3398151) is methyl 6-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

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

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

The InChIKey is SORBEGYCPCOGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3S/c1-23(2,3)15-8-11-17-18(13-15)29-21(20(17)22(27)28-4)25-19(26)12-7-14-5-9-16(24)10-6-14/h5-7,9-10,12,15H,8,11,13H2,1-4H3,(H,25,26).

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

methyl 6-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3398151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).