ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate

C35H34BrN3O4S2 — CID 167174233

IUPACethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(SN(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4cc(Br)cs4)CC3)cc2c1C
InChIInChI=1S/C35H34BrN3O4S2/c1-3-42-35(41)33-24(2)28-22-27(13-14-31(28)43-33)45-39(16-15-25-9-5-4-6-10-25)30-12-8-7-11-29(30)37-17-19-38(20-18-37)34(40)32-21-26(36)23-44-32/h4-14,21-23H,3,15-20H2,1-2H3
InChIKeyAMXJYUMJTUMZIZ-UHFFFAOYSA-N
MW704.71 g/mol
LogP8.46
Rot. Bonds10

About ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 167174233) has the molecular formula C35H34BrN3O4S2 and a molecular weight of 704.71 g/mol. Its IUPAC name is ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
PubChem CID167174233
Molecular FormulaC35H34BrN3O4S2
Molecular Weight704.71 g/mol
Exact Mass703.12
IUPAC Nameethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(SN(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4cc(Br)cs4)CC3)cc2c1C
InChIInChI=1S/C35H34BrN3O4S2/c1-3-42-35(41)33-24(2)28-22-27(13-14-31(28)43-33)45-39(16-15-25-9-5-4-6-10-25)30-12-8-7-11-29(30)37-17-19-38(20-18-37)34(40)32-21-26(36)23-44-32/h4-14,21-23H,3,15-20H2,1-2H3
InChIKeyAMXJYUMJTUMZIZ-UHFFFAOYSA-N
XLogP8.46
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.71
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate (CID 167174233) is ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(SN(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4cc(Br)cs4)CC3)cc2c1C.
What is the InChIKey of ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is AMXJYUMJTUMZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BrN3O4S2/c1-3-42-35(41)33-24(2)28-22-27(13-14-31(28)43-33)45-39(16-15-25-9-5-4-6-10-25)30-12-8-7-11-29(30)37-17-19-38(20-18-37)34(40)32-21-26(36)23-44-32/h4-14,21-23H,3,15-20H2,1-2H3.
What are the key properties of ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 704.71 g/mol, XLogP of 8.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]-N-(2-phenylethyl)anilino]sulfanyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 167174233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).