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

C41H38N4O6S2 — CID 19053889

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

ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 19053889) has the molecular formula C41H38N4O6S2 and a molecular weight of 746.91 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)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-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• PubChem CID: 19053889
• Molecular Formula: C41H38N4O6S2
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.22
• IUPAC Name: ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)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/c3ccc(C)cc3)NC(=O)c3ccccc3)c2)sc(C(=O)Nc2ccccc2)c1C
• InChI: InChI=1S/C41H38N4O6S2/c1-5-51-41(50)34-26(3)35(39(49)42-30-15-10-7-11-16-30)53-40(34)45-36(46)27(4)52-32-18-12-17-31(24-32)43-38(48)33(23-28-21-19-25(2)20-22-28)44-37(47)29-13-8-6-9-14-29/h6-24,27H,5H2,1-4H3,(H,42,49)(H,43,48)(H,44,47)(H,45,46)/b33-23-
• InChIKey: MTXDAQDAIYLULE-SNCSUOKWSA-N
• XLogP: 8.32
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	8.32
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 ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)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-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 19053889) is ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)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-(4-methylphenyl)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-(4-methylphenyl)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/c3ccc(C)cc3)NC(=O)c3ccccc3)c2)sc(C(=O)Nc2ccccc2)c1C.

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

The InChIKey is MTXDAQDAIYLULE-SNCSUOKWSA-N. The full InChI is InChI=1S/C41H38N4O6S2/c1-5-51-41(50)34-26(3)35(39(49)42-30-15-10-7-11-16-30)53-40(34)45-36(46)27(4)52-32-18-12-17-31(24-32)43-38(48)33(23-28-21-19-25(2)20-22-28)44-37(47)29-13-8-6-9-14-29/h6-24,27H,5H2,1-4H3,(H,42,49)(H,43,48)(H,44,47)(H,45,46)/b33-23-.

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

ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 746.91 g/mol, XLogP of 8.32, 13 rotatable bonds, 4 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-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 19053889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).