methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C37H36N4O7S2 — CID 19052070

About methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 19052070) has the molecular formula C37H36N4O7S2 and a molecular weight of 712.85 g/mol. Its IUPAC name is methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 19052070
• Molecular Formula: C37H36N4O7S2
• Molecular Weight: 712.85 g/mol
• Exact Mass: 712.20
• IUPAC Name: methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2sc3c(c2C(=O)OC)CCN(C(C)=O)C3)c1
• InChI: InChI=1S/C37H36N4O7S2/c1-4-48-30-16-9-8-13-25(30)19-29(39-34(44)24-11-6-5-7-12-24)35(45)38-26-14-10-15-27(20-26)49-22-32(43)40-36-33(37(46)47-3)28-17-18-41(23(2)42)21-31(28)50-36/h5-16,19-20H,4,17-18,21-22H2,1-3H3,(H,38,45)(H,39,44)(H,40,43)/b29-19+
• InChIKey: VJDFXJYKKYYOEU-VUTHCHCSSA-N
• XLogP: 5.98
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.85
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 19052070) is methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2sc3c(c2C(=O)OC)CCN(C(C)=O)C3)c1.

What is the InChIKey of methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is VJDFXJYKKYYOEU-VUTHCHCSSA-N. The full InChI is InChI=1S/C37H36N4O7S2/c1-4-48-30-16-9-8-13-25(30)19-29(39-34(44)24-11-6-5-7-12-24)35(45)38-26-14-10-15-27(20-26)49-22-32(43)40-36-33(37(46)47-3)28-17-18-41(23(2)42)21-31(28)50-36/h5-16,19-20H,4,17-18,21-22H2,1-3H3,(H,38,45)(H,39,44)(H,40,43)/b29-19+.

What are the key properties of methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 712.85 g/mol, XLogP of 5.98, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-acetyl-2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 19052070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).