methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C40H43N3O6S2 — CID 19052215

About methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 19052215) has the molecular formula C40H43N3O6S2 and a molecular weight of 725.93 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• PubChem CID: 19052215
• Molecular Formula: C40H43N3O6S2
• Molecular Weight: 725.93 g/mol
• Exact Mass: 725.26
• IUPAC Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• SMILES: CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(CC)C(=O)Nc3sc4c(c3C(=O)OC)CCCCCC4)c2)cc1
• InChI: InChI=1S/C40H43N3O6S2/c1-4-33(38(46)43-39-35(40(47)48-3)31-18-11-6-7-12-19-34(31)51-39)50-30-17-13-16-28(25-30)41-37(45)32(42-36(44)27-14-9-8-10-15-27)24-26-20-22-29(23-21-26)49-5-2/h8-10,13-17,20-25,33H,4-7,11-12,18-19H2,1-3H3,(H,41,45)(H,42,44)(H,43,46)/b32-24+
• InChIKey: ZGKRPRDTWLIKKU-FEZSWGLMSA-N
• XLogP: 8.51
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.93
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
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 methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 19052215) is methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(CC)C(=O)Nc3sc4c(c3C(=O)OC)CCCCCC4)c2)cc1.

What is the InChIKey of methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The InChIKey is ZGKRPRDTWLIKKU-FEZSWGLMSA-N. The full InChI is InChI=1S/C40H43N3O6S2/c1-4-33(38(46)43-39-35(40(47)48-3)31-18-11-6-7-12-19-34(31)51-39)50-30-17-13-16-28(25-30)41-37(45)32(42-36(44)27-14-9-8-10-15-27)24-26-20-22-29(23-21-26)49-5-2/h8-10,13-17,20-25,33H,4-7,11-12,18-19H2,1-3H3,(H,41,45)(H,42,44)(H,43,46)/b32-24+.

What are the key properties of methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 725.93 g/mol, XLogP of 8.51, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19052215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).