ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C35H34N2O4S2 — CID 18909112

About ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18909112) has the molecular formula C35H34N2O4S2 and a molecular weight of 610.80 g/mol. Its IUPAC name is ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18909112
• Molecular Formula: C35H34N2O4S2
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.20
• IUPAC Name: ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C35H34N2O4S2/c1-3-41-35(40)32-29-19-18-26(25-13-8-5-9-14-25)21-30(29)43-34(32)37-33(39)23(2)42-28-16-10-15-27(22-28)36-31(38)20-17-24-11-6-4-7-12-24/h4-17,20,22-23,26H,3,18-19,21H2,1-2H3,(H,36,38)(H,37,39)/b20-17+
• InChIKey: CFQZYUNHPTVNQA-LVZFUZTISA-N
• XLogP: 7.97
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18909112) is ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is CFQZYUNHPTVNQA-LVZFUZTISA-N. The full InChI is InChI=1S/C35H34N2O4S2/c1-3-41-35(40)32-29-19-18-26(25-13-8-5-9-14-25)21-30(29)43-34(32)37-33(39)23(2)42-28-16-10-15-27(22-28)36-31(38)20-17-24-11-6-4-7-12-24/h4-17,20,22-23,26H,3,18-19,21H2,1-2H3,(H,36,38)(H,37,39)/b20-17+.

What are the key properties of ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 610.80 g/mol, XLogP of 7.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18909112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).