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

C41H37N3O6S2 — CID 19051656

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

methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19051656) has the molecular formula C41H37N3O6S2 and a molecular weight of 731.90 g/mol. Its IUPAC name is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)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-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19051656
• Molecular Formula: C41H37N3O6S2
• Molecular Weight: 731.90 g/mol
• Exact Mass: 731.21
• IUPAC Name: methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)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(OC)cc3)NC(=O)c3ccccc3)c2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C41H37N3O6S2/c1-49-31-19-16-26(17-20-31)22-34(43-38(46)28-12-7-4-8-13-28)39(47)42-30-14-9-15-32(24-30)51-25-36(45)44-40-37(41(48)50-2)33-21-18-29(23-35(33)52-40)27-10-5-3-6-11-27/h3-17,19-20,22,24,29H,18,21,23,25H2,1-2H3,(H,42,47)(H,43,46)(H,44,45)/b34-22+
• InChIKey: IUPSKAXRTAZBAB-PPOKSSTKSA-N
• XLogP: 7.96
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.90
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[(E)-2-benzamido-3-(4-methoxyphenyl)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-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19051656) is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)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-[[(E)-2-benzamido-3-(4-methoxyphenyl)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-[[(E)-2-benzamido-3-(4-methoxyphenyl)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(OC)cc3)NC(=O)c3ccccc3)c2)sc2c1CCC(c1ccccc1)C2.

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

The InChIKey is IUPSKAXRTAZBAB-PPOKSSTKSA-N. The full InChI is InChI=1S/C41H37N3O6S2/c1-49-31-19-16-26(17-20-31)22-34(43-38(46)28-12-7-4-8-13-28)39(47)42-30-14-9-15-32(24-30)51-25-36(45)44-40-37(41(48)50-2)33-21-18-29(23-35(33)52-40)27-10-5-3-6-11-27/h3-17,19-20,22,24,29H,18,21,23,25H2,1-2H3,(H,42,47)(H,43,46)(H,44,45)/b34-22+.

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

methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 731.90 g/mol, XLogP of 7.96, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19051656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).