methyl 2-[[2-phenyl-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C35H34N2O4S2 — CID 18909208

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

methyl 2-[[2-phenyl-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 18909208) has the molecular formula C35H34N2O4S2 and a molecular weight of 610.80 g/mol. Its IUPAC name is methyl 2-[[2-phenyl-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-phenyl-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• PubChem CID: 18909208
• Molecular Formula: C35H34N2O4S2
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.20
• IUPAC Name: methyl 2-[[2-phenyl-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)c2ccccc2)sc2c1CCCCCC2
• InChI: InChI=1S/C35H34N2O4S2/c1-41-35(40)31-28-19-10-2-3-11-20-29(28)43-34(31)37-33(39)32(25-15-8-5-9-16-25)42-27-18-12-17-26(23-27)36-30(38)22-21-24-13-6-4-7-14-24/h4-9,12-18,21-23,32H,2-3,10-11,19-20H2,1H3,(H,36,38)(H,37,39)/b22-21+
• InChIKey: RFZYMETVJRLGTR-QURGRASLSA-N
• XLogP: 8.32
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-phenyl-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-phenyl-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 18909208) is methyl 2-[[2-phenyl-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-phenyl-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)c2ccccc2)sc2c1CCCCCC2.

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

The InChIKey is RFZYMETVJRLGTR-QURGRASLSA-N. The full InChI is InChI=1S/C35H34N2O4S2/c1-41-35(40)31-28-19-10-2-3-11-20-29(28)43-34(31)37-33(39)32(25-15-8-5-9-16-25)42-27-18-12-17-26(23-27)36-30(38)22-21-24-13-6-4-7-14-24/h4-9,12-18,21-23,32H,2-3,10-11,19-20H2,1H3,(H,36,38)(H,37,39)/b22-21+.

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

methyl 2-[[2-phenyl-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 610.80 g/mol, XLogP of 8.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-phenyl-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18909208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).