ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C43H42N4O7S2 — CID 19052107

About ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 19052107) has the molecular formula C43H42N4O7S2 and a molecular weight of 790.96 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• PubChem CID: 19052107
• Molecular Formula: C43H42N4O7S2
• Molecular Weight: 790.96 g/mol
• Exact Mass: 790.25
• IUPAC Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccccc3OCC)NC(=O)c3ccccc3)c2)sc(C(=O)Nc2ccccc2)c1C
• InChI: InChI=1S/C43H42N4O7S2/c1-5-35(40(50)47-42-36(43(52)54-7-3)27(4)37(56-42)41(51)44-30-20-12-9-13-21-30)55-32-23-16-22-31(26-32)45-39(49)33(46-38(48)28-17-10-8-11-18-28)25-29-19-14-15-24-34(29)53-6-2/h8-26,35H,5-7H2,1-4H3,(H,44,51)(H,45,49)(H,46,48)(H,47,50)/b33-25+
• InChIKey: VBGCMSZCZHKTFA-INKHBPHZSA-N
• XLogP: 8.80
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.96
LogP ≤ 5	8.80
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-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 19052107) is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccccc3OCC)NC(=O)c3ccccc3)c2)sc(C(=O)Nc2ccccc2)c1C.

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

The InChIKey is VBGCMSZCZHKTFA-INKHBPHZSA-N. The full InChI is InChI=1S/C43H42N4O7S2/c1-5-35(40(50)47-42-36(43(52)54-7-3)27(4)37(56-42)41(51)44-30-20-12-9-13-21-30)55-32-23-16-22-31(26-32)45-39(49)33(46-38(48)28-17-10-8-11-18-28)25-29-19-14-15-24-34(29)53-6-2/h8-26,35H,5-7H2,1-4H3,(H,44,51)(H,45,49)(H,46,48)(H,47,50)/b33-25+.

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

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 790.96 g/mol, XLogP of 8.80, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 19052107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).