methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

C41H39N3O7S2 — CID 19051303

About methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 19051303) has the molecular formula C41H39N3O7S2 and a molecular weight of 749.91 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 19051303
• Molecular Formula: C41H39N3O7S2
• Molecular Weight: 749.91 g/mol
• Exact Mass: 749.22
• IUPAC Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)ccc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OC
• InChI: InChI=1S/C41H39N3O7S2/c1-6-35(39(47)44-40-36(41(48)51-5)32(24-52-40)26-17-15-25(2)16-18-26)53-31-14-10-13-29(23-31)42-38(46)33(43-37(45)27-11-8-7-9-12-27)22-28-21-30(49-3)19-20-34(28)50-4/h7-24,35H,6H2,1-5H3,(H,42,46)(H,43,45)(H,44,47)/b33-22+
• InChIKey: YAVWMZJQZSZMSK-STKMKYKTSA-N
• XLogP: 8.45
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.91
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	3
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-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 19051303) is methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)ccc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OC.

What is the InChIKey of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The InChIKey is YAVWMZJQZSZMSK-STKMKYKTSA-N. The full InChI is InChI=1S/C41H39N3O7S2/c1-6-35(39(47)44-40-36(41(48)51-5)32(24-52-40)26-17-15-25(2)16-18-26)53-31-14-10-13-29(23-31)42-38(46)33(43-37(45)27-11-8-7-9-12-27)22-28-21-30(49-3)19-20-34(28)50-4/h7-24,35H,6H2,1-5H3,(H,42,46)(H,43,45)(H,44,47)/b33-22+.

What are the key properties of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 749.91 g/mol, XLogP of 8.45, 14 rotatable bonds, 3 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-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19051303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).