methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C40H34BrN3O5S2 — CID 19054560

About methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19054560) has the molecular formula C40H34BrN3O5S2 and a molecular weight of 780.77 g/mol. Its IUPAC name is methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19054560
• Molecular Formula: C40H34BrN3O5S2
• Molecular Weight: 780.77 g/mol
• Exact Mass: 779.11
• IUPAC Name: methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C40H34BrN3O5S2/c1-49-40(48)36-32-20-17-28(26-9-4-2-5-10-26)22-34(32)51-39(36)44-35(45)24-50-31-14-8-13-30(23-31)42-38(47)33(21-25-15-18-29(41)19-16-25)43-37(46)27-11-6-3-7-12-27/h2-16,18-19,21,23,28H,17,20,22,24H2,1H3,(H,42,47)(H,43,46)(H,44,45)/b33-21-
• InChIKey: MPLOTFDCNNNBAN-HWIUFGAZSA-N
• XLogP: 8.71
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.77
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19054560) is methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is MPLOTFDCNNNBAN-HWIUFGAZSA-N. The full InChI is InChI=1S/C40H34BrN3O5S2/c1-49-40(48)36-32-20-17-28(26-9-4-2-5-10-26)22-34(32)51-39(36)44-35(45)24-50-31-14-8-13-30(23-31)42-38(47)33(21-25-15-18-29(41)19-16-25)43-37(46)27-11-6-3-7-12-27/h2-16,18-19,21,23,28H,17,20,22,24H2,1H3,(H,42,47)(H,43,46)(H,44,45)/b33-21-.

What are the key properties of methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 780.77 g/mol, XLogP of 8.71, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19054560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).