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

C38H39N3O6S2 — CID 19052021

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

methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19052021) has the molecular formula C38H39N3O6S2 and a molecular weight of 697.88 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19052021
• Molecular Formula: C38H39N3O6S2
• Molecular Weight: 697.88 g/mol
• Exact Mass: 697.23
• IUPAC Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)c1
• InChI: InChI=1S/C38H39N3O6S2/c1-5-47-31-17-10-9-14-26(31)21-30(40-35(43)25-12-7-6-8-13-25)36(44)39-27-15-11-16-28(22-27)48-24(3)34(42)41-37-33(38(45)46-4)29-19-18-23(2)20-32(29)49-37/h6-17,21-24H,5,18-20H2,1-4H3,(H,39,44)(H,40,43)(H,41,42)/b30-21+
• InChIKey: DXBPZRBPEVMKEM-MWAVMZGNSA-N
• XLogP: 7.59
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.88
LogP ≤ 5	7.59
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-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19052021) is methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)c1.

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

The InChIKey is DXBPZRBPEVMKEM-MWAVMZGNSA-N. The full InChI is InChI=1S/C38H39N3O6S2/c1-5-47-31-17-10-9-14-26(31)21-30(40-35(43)25-12-7-6-8-13-25)36(44)39-27-15-11-16-28(22-27)48-24(3)34(42)41-37-33(38(45)46-4)29-19-18-23(2)20-32(29)49-37/h6-17,21-24H,5,18-20H2,1-4H3,(H,39,44)(H,40,43)(H,41,42)/b30-21+.

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

methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 697.88 g/mol, XLogP of 7.59, 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-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19052021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).