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

C40H35N5O5S2 — CID 19052042

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

5-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (PubChem CID 19052042) has the molecular formula C40H35N5O5S2 and a molecular weight of 729.88 g/mol. Its IUPAC name is 5-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
• PubChem CID: 19052042
• Molecular Formula: C40H35N5O5S2
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.21
• IUPAC Name: 5-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
• SMILES: CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2sc(C(=O)Nc3ccccc3)c(C)c2C#N)c1
• InChI: InChI=1S/C40H35N5O5S2/c1-4-50-34-21-12-11-16-28(34)22-33(44-37(47)27-14-7-5-8-15-27)38(48)43-30-19-13-20-31(23-30)51-26(3)36(46)45-40-32(24-41)25(2)35(52-40)39(49)42-29-17-9-6-10-18-29/h5-23,26H,4H2,1-3H3,(H,42,49)(H,43,48)(H,44,47)(H,45,46)/b33-22+
• InChIKey: YUXBGOFAKPCKIV-STKMKYKTSA-N
• XLogP: 8.11
• TPSA: 149.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	4
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 5-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?

The IUPAC name of 5-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (CID 19052042) is 5-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.

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

The canonical SMILES for 5-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2sc(C(=O)Nc3ccccc3)c(C)c2C#N)c1.

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

The InChIKey is YUXBGOFAKPCKIV-STKMKYKTSA-N. The full InChI is InChI=1S/C40H35N5O5S2/c1-4-50-34-21-12-11-16-28(34)22-33(44-37(47)27-14-7-5-8-15-27)38(48)43-30-19-13-20-31(23-30)51-26(3)36(46)45-40-32(24-41)25(2)35(52-40)39(49)42-29-17-9-6-10-18-29/h5-23,26H,4H2,1-3H3,(H,42,49)(H,43,48)(H,44,47)(H,45,46)/b33-22+.

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

5-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide has a molecular weight of 729.88 g/mol, XLogP of 8.11, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 19052042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).