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

C35H29N3O6S2 — CID 19052590

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

methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 19052590) has the molecular formula C35H29N3O6S2 and a molecular weight of 651.77 g/mol. Its IUPAC name is methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-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]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 19052590
• Molecular Formula: C35H29N3O6S2
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.15
• IUPAC Name: methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)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/c2ccco2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C35H29N3O6S2/c1-22-13-15-23(16-14-22)28-20-46-34(31(28)35(42)43-2)38-30(39)21-45-27-12-6-10-25(18-27)36-33(41)29(19-26-11-7-17-44-26)37-32(40)24-8-4-3-5-9-24/h3-20H,21H2,1-2H3,(H,36,41)(H,37,40)(H,38,39)/b29-19-
• InChIKey: KNCQXWRKAFPMJW-CEUNXORHSA-N
• XLogP: 7.24
• TPSA: 126.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	7.24
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]sulfanylacetyl]amino]-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]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 19052590) is methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-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]sulfanylacetyl]amino]-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]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1cccc(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]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The InChIKey is KNCQXWRKAFPMJW-CEUNXORHSA-N. The full InChI is InChI=1S/C35H29N3O6S2/c1-22-13-15-23(16-14-22)28-20-46-34(31(28)35(42)43-2)38-30(39)21-45-27-12-6-10-25(18-27)36-33(41)29(19-26-11-7-17-44-26)37-32(40)24-8-4-3-5-9-24/h3-20H,21H2,1-2H3,(H,36,41)(H,37,40)(H,38,39)/b29-19-.

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

methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 651.77 g/mol, XLogP of 7.24, 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]sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19052590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).