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

C36H36N2O4S2 — CID 18909178

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

ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18909178) has the molecular formula C36H36N2O4S2 and a molecular weight of 624.83 g/mol. Its IUPAC name is ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-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]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18909178
• Molecular Formula: C36H36N2O4S2
• Molecular Weight: 624.83 g/mol
• Exact Mass: 624.21
• IUPAC Name: ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C36H36N2O4S2/c1-3-30(43-28-17-11-16-27(23-28)37-32(39)21-18-24-12-7-5-8-13-24)34(40)38-35-33(36(41)42-4-2)29-20-19-26(22-31(29)44-35)25-14-9-6-10-15-25/h5-18,21,23,26,30H,3-4,19-20,22H2,1-2H3,(H,37,39)(H,38,40)/b21-18+
• InChIKey: QEHXJEKEMARCTC-DYTRJAOYSA-N
• XLogP: 8.36
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.83
LogP ≤ 5	8.36
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]sulfanylbutanoylamino]-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]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18909178) is ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-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]sulfanylbutanoylamino]-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]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)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]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is QEHXJEKEMARCTC-DYTRJAOYSA-N. The full InChI is InChI=1S/C36H36N2O4S2/c1-3-30(43-28-17-11-16-27(23-28)37-32(39)21-18-24-12-7-5-8-13-24)34(40)38-35-33(36(41)42-4-2)29-20-19-26(22-31(29)44-35)25-14-9-6-10-15-25/h5-18,21,23,26,30H,3-4,19-20,22H2,1-2H3,(H,37,39)(H,38,40)/b21-18+.

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

ethyl 6-phenyl-2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 624.83 g/mol, XLogP of 8.36, 11 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]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18909178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).