ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C45H39N3O5S2 — CID 19053845

About ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 19053845) has the molecular formula C45H39N3O5S2 and a molecular weight of 765.96 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 19053845
• Molecular Formula: C45H39N3O5S2
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.23
• IUPAC Name: ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2cccc(C)c2)NC(=O)c2ccccc2)c1)c1ccccc1
• InChI: InChI=1S/C45H39N3O5S2/c1-4-53-45(52)39-37(32-23-21-29(2)22-24-32)28-54-44(39)48-43(51)40(33-15-7-5-8-16-33)55-36-20-12-19-35(27-36)46-42(50)38(26-31-14-11-13-30(3)25-31)47-41(49)34-17-9-6-10-18-34/h5-28,40H,4H2,1-3H3,(H,46,50)(H,47,49)(H,48,51)/b38-26+
• InChIKey: UKLUXFDQOKCRBW-DZTJYMNTSA-N
• XLogP: 10.09
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 19053845) is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2cccc(C)c2)NC(=O)c2ccccc2)c1)c1ccccc1.

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

The InChIKey is UKLUXFDQOKCRBW-DZTJYMNTSA-N. The full InChI is InChI=1S/C45H39N3O5S2/c1-4-53-45(52)39-37(32-23-21-29(2)22-24-32)28-54-44(39)48-43(51)40(33-15-7-5-8-16-33)55-36-20-12-19-35(27-36)46-42(50)38(26-31-14-11-13-30(3)25-31)47-41(49)34-17-9-6-10-18-34/h5-28,40H,4H2,1-3H3,(H,46,50)(H,47,49)(H,48,51)/b38-26+.

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

ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 765.96 g/mol, XLogP of 10.09, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19053845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).