ethyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C42H41N3O5S2 — CID 19052810

About ethyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

ethyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 19052810) has the molecular formula C42H41N3O5S2 and a molecular weight of 731.94 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• PubChem CID: 19052810
• Molecular Formula: C42H41N3O5S2
• Molecular Weight: 731.94 g/mol
• Exact Mass: 731.25
• IUPAC Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cccc4ccccc34)NC(=O)c3ccccc3)c2)sc2c1CCCCCC2
• InChI: InChI=1S/C42H41N3O5S2/c1-3-50-42(49)37-34-23-9-4-5-10-24-36(34)52-41(37)45-38(46)27(2)51-32-21-14-20-31(26-32)43-40(48)35(44-39(47)29-16-7-6-8-17-29)25-30-19-13-18-28-15-11-12-22-33(28)30/h6-8,11-22,25-27H,3-5,9-10,23-24H2,1-2H3,(H,43,48)(H,44,47)(H,45,46)/b35-25+
• InChIKey: FSVNBACLYJQZQG-KVQDIILNSA-N
• XLogP: 9.27
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.94
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 19052810) is ethyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cccc4ccccc34)NC(=O)c3ccccc3)c2)sc2c1CCCCCC2.

What is the InChIKey of ethyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The InChIKey is FSVNBACLYJQZQG-KVQDIILNSA-N. The full InChI is InChI=1S/C42H41N3O5S2/c1-3-50-42(49)37-34-23-9-4-5-10-24-36(34)52-41(37)45-38(46)27(2)51-32-21-14-20-31(26-32)43-40(48)35(44-39(47)29-16-7-6-8-17-29)25-30-19-13-18-28-15-11-12-22-33(28)30/h6-8,11-22,25-27H,3-5,9-10,23-24H2,1-2H3,(H,43,48)(H,44,47)(H,45,46)/b35-25+.

What are the key properties of ethyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

ethyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 731.94 g/mol, XLogP of 9.27, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19052810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).