ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H28ClNO3S — CID 6040387

About ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6040387) has the molecular formula C24H28ClNO3S and a molecular weight of 446.01 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 6040387
• Molecular Formula: C24H28ClNO3S
• Molecular Weight: 446.01 g/mol
• Exact Mass: 445.15
• IUPAC Name: ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C=C/c2cccc(Cl)c2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C24H28ClNO3S/c1-5-29-23(28)21-18-11-10-16(24(2,3)4)14-19(18)30-22(21)26-20(27)12-9-15-7-6-8-17(25)13-15/h6-9,12-13,16H,5,10-11,14H2,1-4H3,(H,26,27)/b12-9+
• InChIKey: PDZJYSPRKNTLAF-FMIVXFBMSA-N
• XLogP: 6.38
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.01
LogP ≤ 5	6.38
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 ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6040387) is ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2cccc(Cl)c2)sc2c1CCC(C(C)(C)C)C2.

What is the InChIKey of ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is PDZJYSPRKNTLAF-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H28ClNO3S/c1-5-29-23(28)21-18-11-10-16(24(2,3)4)14-19(18)30-22(21)26-20(27)12-9-15-7-6-8-17(25)13-15/h6-9,12-13,16H,5,10-11,14H2,1-4H3,(H,26,27)/b12-9+.

What are the key properties of ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 446.01 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6040387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).