ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C35H32BrN3O5S2 — CID 19054569

About ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19054569) has the molecular formula C35H32BrN3O5S2 and a molecular weight of 718.70 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19054569
• Molecular Formula: C35H32BrN3O5S2
• Molecular Weight: 718.70 g/mol
• Exact Mass: 717.10
• IUPAC Name: ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)sc2c1CCCC2
• InChI: InChI=1S/C35H32BrN3O5S2/c1-2-44-35(43)31-27-13-6-7-14-29(27)46-34(31)39-30(40)21-45-26-12-8-11-25(20-26)37-33(42)28(19-22-15-17-24(36)18-16-22)38-32(41)23-9-4-3-5-10-23/h3-5,8-12,15-20H,2,6-7,13-14,21H2,1H3,(H,37,42)(H,38,41)(H,39,40)/b28-19+
• InChIKey: ULYRFHWGHTZLHL-TURZUDJPSA-N
• XLogP: 7.71
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.70
LogP ≤ 5	7.71
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-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19054569) is ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ULYRFHWGHTZLHL-TURZUDJPSA-N. The full InChI is InChI=1S/C35H32BrN3O5S2/c1-2-44-35(43)31-27-13-6-7-14-29(27)46-34(31)39-30(40)21-45-26-12-8-11-25(20-26)37-33(42)28(19-22-15-17-24(36)18-16-22)38-32(41)23-9-4-3-5-10-23/h3-5,8-12,15-20H,2,6-7,13-14,21H2,1H3,(H,37,42)(H,38,41)(H,39,40)/b28-19+.

What are the key properties of ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 718.70 g/mol, XLogP of 7.71, 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-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19054569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).