5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

C39H33N5O6S2 — CID 19051019

About 5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (PubChem CID 19051019) has the molecular formula C39H33N5O6S2 and a molecular weight of 731.86 g/mol. Its IUPAC name is 5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
• PubChem CID: 19051019
• Molecular Formula: C39H33N5O6S2
• Molecular Weight: 731.86 g/mol
• Exact Mass: 731.19
• IUPAC Name: 5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
• SMILES: COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3sc(C(=O)Nc4ccccc4)c(C)c3C#N)c2)c1OC
• InChI: InChI=1S/C39H33N5O6S2/c1-24-30(22-40)39(52-35(24)38(48)41-27-15-8-5-9-16-27)44-33(45)23-51-29-18-11-17-28(21-29)42-37(47)31(43-36(46)25-12-6-4-7-13-25)20-26-14-10-19-32(49-2)34(26)50-3/h4-21H,23H2,1-3H3,(H,41,48)(H,42,47)(H,43,46)(H,44,45)/b31-20+
• InChIKey: WWPOULWMGMYSFO-AJBULDERSA-N
• XLogP: 7.34
• TPSA: 158.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.86
LogP ≤ 5	7.34
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 5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?

The IUPAC name of 5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (CID 19051019) is 5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.

What is the SMILES notation for 5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?

The canonical SMILES for 5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3sc(C(=O)Nc4ccccc4)c(C)c3C#N)c2)c1OC.

What is the InChIKey of 5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?

The InChIKey is WWPOULWMGMYSFO-AJBULDERSA-N. The full InChI is InChI=1S/C39H33N5O6S2/c1-24-30(22-40)39(52-35(24)38(48)41-27-15-8-5-9-16-27)44-33(45)23-51-29-18-11-17-28(21-29)42-37(47)31(43-36(46)25-12-6-4-7-13-25)20-26-14-10-19-32(49-2)34(26)50-3/h4-21H,23H2,1-3H3,(H,41,48)(H,42,47)(H,43,46)(H,44,45)/b31-20+.

What are the key properties of 5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?

5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide has a molecular weight of 731.86 g/mol, XLogP of 7.34, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 19051019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).