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

C39H40N4O7S2 — CID 19052103

About methyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-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]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 19052103) has the molecular formula C39H40N4O7S2 and a molecular weight of 740.90 g/mol. Its IUPAC name is methyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-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]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 19052103
• Molecular Formula: C39H40N4O7S2
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.23
• IUPAC Name: methyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(CC)C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(C)=O)C3)c1
• InChI: InChI=1S/C39H40N4O7S2/c1-5-32(37(47)42-38-34(39(48)49-4)29-19-20-43(24(3)44)23-33(29)52-38)51-28-17-12-16-27(22-28)40-36(46)30(41-35(45)25-13-8-7-9-14-25)21-26-15-10-11-18-31(26)50-6-2/h7-18,21-22,32H,5-6,19-20,23H2,1-4H3,(H,40,46)(H,41,45)(H,42,47)/b30-21+
• InChIKey: QLPWMLVTHANCNR-MWAVMZGNSA-N
• XLogP: 6.76
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.90
LogP ≤ 5	6.76
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]sulfanylbutanoylamino]-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]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 19052103) is methyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-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]sulfanylbutanoylamino]-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]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(CC)C(=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]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is QLPWMLVTHANCNR-MWAVMZGNSA-N. The full InChI is InChI=1S/C39H40N4O7S2/c1-5-32(37(47)42-38-34(39(48)49-4)29-19-20-43(24(3)44)23-33(29)52-38)51-28-17-12-16-27(22-28)40-36(46)30(41-35(45)25-13-8-7-9-14-25)21-26-15-10-11-18-31(26)50-6-2/h7-18,21-22,32H,5-6,19-20,23H2,1-4H3,(H,40,46)(H,41,45)(H,42,47)/b30-21+.

What are the key properties of methyl 6-acetyl-2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-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]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 740.90 g/mol, XLogP of 6.76, 13 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]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 19052103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).