ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C38H34N4O7S2 — CID 19052569

About ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 19052569) has the molecular formula C38H34N4O7S2 and a molecular weight of 722.85 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• PubChem CID: 19052569
• Molecular Formula: C38H34N4O7S2
• Molecular Weight: 722.85 g/mol
• Exact Mass: 722.19
• IUPAC Name: ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)c2)sc(C(=O)Nc2ccccc2)c1C
• InChI: InChI=1S/C38H34N4O7S2/c1-4-48-38(47)31-23(2)32(36(46)39-26-15-9-6-10-16-26)51-37(31)42-33(43)24(3)50-29-19-11-17-27(21-29)40-35(45)30(22-28-18-12-20-49-28)41-34(44)25-13-7-5-8-14-25/h5-22,24H,4H2,1-3H3,(H,39,46)(H,40,45)(H,41,44)(H,42,43)/b30-22-
• InChIKey: JBMRCXPXFNSOKC-SWKFRHMKSA-N
• XLogP: 7.61
• TPSA: 155.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.85
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	4
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 ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 19052569) is ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)c2)sc(C(=O)Nc2ccccc2)c1C.

What is the InChIKey of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

The InChIKey is JBMRCXPXFNSOKC-SWKFRHMKSA-N. The full InChI is InChI=1S/C38H34N4O7S2/c1-4-48-38(47)31-23(2)32(36(46)39-26-15-9-6-10-16-26)51-37(31)42-33(43)24(3)50-29-19-11-17-27(21-29)40-35(45)30(22-28-18-12-20-49-28)41-34(44)25-13-7-5-8-14-25/h5-22,24H,4H2,1-3H3,(H,39,46)(H,40,45)(H,41,44)(H,42,43)/b30-22-.

What are the key properties of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 722.85 g/mol, XLogP of 7.61, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 19052569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).