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

C38H38BrN3O5S2 — CID 19054591

About methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)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-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 19054591) has the molecular formula C38H38BrN3O5S2 and a molecular weight of 760.78 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)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-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• PubChem CID: 19054591
• Molecular Formula: C38H38BrN3O5S2
• Molecular Weight: 760.78 g/mol
• Exact Mass: 759.14
• IUPAC Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCCCC2
• InChI: InChI=1S/C38H38BrN3O5S2/c1-3-31(36(45)42-37-33(38(46)47-2)29-16-9-4-5-10-17-32(29)49-37)48-28-15-11-14-27(23-28)40-35(44)30(22-24-18-20-26(39)21-19-24)41-34(43)25-12-7-6-8-13-25/h6-8,11-15,18-23,31H,3-5,9-10,16-17H2,1-2H3,(H,40,44)(H,41,43)(H,42,45)/b30-22+
• InChIKey: VXOCAZVBPNPTDU-JBASAIQMSA-N
• XLogP: 8.88
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.78
LogP ≤ 5	8.88
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 methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)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-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 19054591) is methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)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-bromophenyl)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-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCCCC2.

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

The InChIKey is VXOCAZVBPNPTDU-JBASAIQMSA-N. The full InChI is InChI=1S/C38H38BrN3O5S2/c1-3-31(36(45)42-37-33(38(46)47-2)29-16-9-4-5-10-17-32(29)49-37)48-28-15-11-14-27(23-28)40-35(44)30(22-24-18-20-26(39)21-19-24)41-34(43)25-12-7-6-8-13-25/h6-8,11-15,18-23,31H,3-5,9-10,16-17H2,1-2H3,(H,40,44)(H,41,43)(H,42,45)/b30-22+.

What are the key properties of methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)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-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 760.78 g/mol, XLogP of 8.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19054591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).