ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate

C36H32N2O5S2 — CID 18910937

About ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate (PubChem CID 18910937) has the molecular formula C36H32N2O5S2 and a molecular weight of 636.80 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate
• PubChem CID: 18910937
• Molecular Formula: C36H32N2O5S2
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.18
• IUPAC Name: ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(Sc1cccc(NC(=O)COc2ccccc2)c1)c1ccccc1
• InChI: InChI=1S/C36H32N2O5S2/c1-3-42-36(41)32-30(25-19-17-24(2)18-20-25)23-44-35(32)38-34(40)33(26-11-6-4-7-12-26)45-29-16-10-13-27(21-29)37-31(39)22-43-28-14-8-5-9-15-28/h4-21,23,33H,3,22H2,1-2H3,(H,37,39)(H,38,40)
• InChIKey: IYBMFCVFBMJRHO-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate (CID 18910937) is ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(Sc1cccc(NC(=O)COc2ccccc2)c1)c1ccccc1.

What is the InChIKey of ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate?

The InChIKey is IYBMFCVFBMJRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O5S2/c1-3-42-36(41)32-30(25-19-17-24(2)18-20-25)23-44-35(32)38-34(40)33(26-11-6-4-7-12-26)45-29-16-10-13-27(21-29)37-31(39)22-43-28-14-8-5-9-15-28/h4-21,23,33H,3,22H2,1-2H3,(H,37,39)(H,38,40).

What are the key properties of ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate?

ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 636.80 g/mol, XLogP of 8.39, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 18910937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).