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

C39H34N4O7S2 — CID 19322427

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

methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 19322427) has the molecular formula C39H34N4O7S2 and a molecular weight of 734.86 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)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-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 19322427
• Molecular Formula: C39H34N4O7S2
• Molecular Weight: 734.86 g/mol
• Exact Mass: 734.19
• IUPAC Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)c1)C(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OC
• InChI: InChI=1S/C39H34N4O7S2/c1-4-33(37(46)42-38-34(39(47)50-3)30(23-51-38)25-19-17-24(2)18-20-25)52-29-15-10-14-28(22-29)40-36(45)31(41-35(44)26-11-6-5-7-12-26)21-27-13-8-9-16-32(27)43(48)49/h5-23,33H,4H2,1-3H3,(H,40,45)(H,41,44)(H,42,46)/b31-21+
• InChIKey: ORGMBHGBTCAJSU-NJZRLIGZSA-N
• XLogP: 8.34
• TPSA: 156.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.86
LogP ≤ 5	8.34
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)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-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 19322427) is methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)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-nitrophenyl)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-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])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-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The InChIKey is ORGMBHGBTCAJSU-NJZRLIGZSA-N. The full InChI is InChI=1S/C39H34N4O7S2/c1-4-33(37(46)42-38-34(39(47)50-3)30(23-51-38)25-19-17-24(2)18-20-25)52-29-15-10-14-28(22-29)40-36(45)31(41-35(44)26-11-6-5-7-12-26)21-27-13-8-9-16-32(27)43(48)49/h5-23,33H,4H2,1-3H3,(H,40,45)(H,41,44)(H,42,46)/b31-21+.

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

methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 734.86 g/mol, XLogP of 8.34, 13 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-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19322427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).