ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate

C40H37N3O6S2 — CID 19051966

About ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate

ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 19051966) has the molecular formula C40H37N3O6S2 and a molecular weight of 719.89 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 19051966
• Molecular Formula: C40H37N3O6S2
• Molecular Weight: 719.89 g/mol
• Exact Mass: 719.21
• IUPAC Name: ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(CC)Sc1cccc(NC(=O)/C(=C/c2cccc(OC)c2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C40H37N3O6S2/c1-4-34(38(46)43-39-35(40(47)49-5-2)32(25-50-39)27-15-8-6-9-16-27)51-31-21-13-19-29(24-31)41-37(45)33(23-26-14-12-20-30(22-26)48-3)42-36(44)28-17-10-7-11-18-28/h6-25,34H,4-5H2,1-3H3,(H,41,45)(H,42,44)(H,43,46)/b33-23-
• InChIKey: VZAVSHPELHOGSM-SNCSUOKWSA-N
• XLogP: 8.52
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.89
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'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-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate (CID 19051966) is ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(CC)Sc1cccc(NC(=O)/C(=C/c2cccc(OC)c2)NC(=O)c2ccccc2)c1.

What is the InChIKey of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate?

The InChIKey is VZAVSHPELHOGSM-SNCSUOKWSA-N. The full InChI is InChI=1S/C40H37N3O6S2/c1-4-34(38(46)43-39-35(40(47)49-5-2)32(25-50-39)27-15-8-6-9-16-27)51-31-21-13-19-29(24-31)41-37(45)33(23-26-14-12-20-30(22-26)48-3)42-36(44)28-17-10-7-11-18-28/h6-25,34H,4-5H2,1-3H3,(H,41,45)(H,42,44)(H,43,46)/b33-23-.

What are the key properties of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate?

ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 719.89 g/mol, XLogP of 8.52, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19051966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).