ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C40H37N5O6S2 — CID 19053295

About ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 19053295) has the molecular formula C40H37N5O6S2 and a molecular weight of 747.90 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• PubChem CID: 19053295
• Molecular Formula: C40H37N5O6S2
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.22
• IUPAC Name: ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-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/c3cccnc3)NC(=O)c3ccccc3)c2)sc(C(=O)Nc2ccccc2)c1C
• InChI: InChI=1S/C40H37N5O6S2/c1-4-32(37(48)45-39-33(40(50)51-5-2)25(3)34(53-39)38(49)42-28-17-10-7-11-18-28)52-30-20-12-19-29(23-30)43-36(47)31(22-26-14-13-21-41-24-26)44-35(46)27-15-8-6-9-16-27/h6-24,32H,4-5H2,1-3H3,(H,42,49)(H,43,47)(H,44,46)(H,45,48)/b31-22-
• InChIKey: MHBZZFGMKFDXAE-VAMRJTSQSA-N
• XLogP: 7.80
• TPSA: 155.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	7.80
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-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 19053295) is ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-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/c3cccnc3)NC(=O)c3ccccc3)c2)sc(C(=O)Nc2ccccc2)c1C.

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

The InChIKey is MHBZZFGMKFDXAE-VAMRJTSQSA-N. The full InChI is InChI=1S/C40H37N5O6S2/c1-4-32(37(48)45-39-33(40(50)51-5-2)25(3)34(53-39)38(49)42-28-17-10-7-11-18-28)52-30-20-12-19-29(23-30)43-36(47)31(22-26-14-13-21-41-24-26)44-35(46)27-15-8-6-9-16-27/h6-24,32H,4-5H2,1-3H3,(H,42,49)(H,43,47)(H,44,46)(H,45,48)/b31-22-.

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

ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 747.90 g/mol, XLogP of 7.80, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 19053295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).