methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C38H33N3O7S2 — CID 19054702

About methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 19054702) has the molecular formula C38H33N3O7S2 and a molecular weight of 707.83 g/mol. Its IUPAC name is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 19054702
• Molecular Formula: C38H33N3O7S2
• Molecular Weight: 707.83 g/mol
• Exact Mass: 707.18
• IUPAC Name: methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(O)cc2OC)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C38H33N3O7S2/c1-23-12-14-24(15-13-23)30-21-50-37(34(30)38(46)48-3)41-33(43)22-49-29-11-7-10-27(19-29)39-36(45)31(40-35(44)25-8-5-4-6-9-25)18-26-16-17-28(42)20-32(26)47-2/h4-21,42H,22H2,1-3H3,(H,39,45)(H,40,44)(H,41,43)/b31-18+
• InChIKey: DMIJOUOFFYDKRX-FDAWAROLSA-N
• XLogP: 7.36
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.83
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 19054702) is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(O)cc2OC)NC(=O)c2ccccc2)c1.

What is the InChIKey of methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The InChIKey is DMIJOUOFFYDKRX-FDAWAROLSA-N. The full InChI is InChI=1S/C38H33N3O7S2/c1-23-12-14-24(15-13-23)30-21-50-37(34(30)38(46)48-3)41-33(43)22-49-29-11-7-10-27(19-29)39-36(45)31(40-35(44)25-8-5-4-6-9-25)18-26-16-17-28(42)20-32(26)47-2/h4-21,42H,22H2,1-3H3,(H,39,45)(H,40,44)(H,41,43)/b31-18+.

What are the key properties of methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 707.83 g/mol, XLogP of 7.36, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19054702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).