methyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

C36H31N3O6S2 — CID 19052557

About methyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 19052557) has the molecular formula C36H31N3O6S2 and a molecular weight of 665.79 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 19052557
• Molecular Formula: C36H31N3O6S2
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.17
• IUPAC Name: methyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C36H31N3O6S2/c1-22-14-16-24(17-15-22)29-21-46-35(31(29)36(43)44-3)39-32(40)23(2)47-28-13-7-11-26(19-28)37-34(42)30(20-27-12-8-18-45-27)38-33(41)25-9-5-4-6-10-25/h4-21,23H,1-3H3,(H,37,42)(H,38,41)(H,39,40)/b30-20-
• InChIKey: JFUPILRWWMMMSD-COEJQBHMSA-N
• XLogP: 7.63
• TPSA: 126.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 19052557) is methyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1.

What is the InChIKey of methyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The InChIKey is JFUPILRWWMMMSD-COEJQBHMSA-N. The full InChI is InChI=1S/C36H31N3O6S2/c1-22-14-16-24(17-15-22)29-21-46-35(31(29)36(43)44-3)39-32(40)23(2)47-28-13-7-11-26(19-28)37-34(42)30(20-27-12-8-18-45-27)38-33(41)25-9-5-4-6-10-25/h4-21,23H,1-3H3,(H,37,42)(H,38,41)(H,39,40)/b30-20-.

What are the key properties of methyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

methyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 665.79 g/mol, XLogP of 7.63, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19052557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).