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

C34H32BrN3O3S3 — CID 167174754

IUPACethyl 5-[N-benzyl-2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(SN(Cc3ccccc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C34H32BrN3O3S3/c1-3-41-34(40)31-23(2)26-21-25(13-14-30(26)43-31)44-38(22-24-9-5-4-6-10-24)29-12-8-7-11-28(29)36-16-18-37(19-17-36)33(39)32-27(35)15-20-42-32/h4-15,20-21H,3,16-19,22H2,1-2H3
InChIKeyWKFUAVWHLMIHFR-UHFFFAOYSA-N
MW706.75 g/mol
LogP8.89
Rot. Bonds9

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

ethyl 5-[N-benzyl-2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 167174754) has the molecular formula C34H32BrN3O3S3 and a molecular weight of 706.75 g/mol. Its IUPAC name is ethyl 5-[N-benzyl-2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[N-benzyl-2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID167174754
Molecular FormulaC34H32BrN3O3S3
Molecular Weight706.75 g/mol
Exact Mass705.08
IUPAC Nameethyl 5-[N-benzyl-2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(SN(Cc3ccccc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
InChIInChI=1S/C34H32BrN3O3S3/c1-3-41-34(40)31-23(2)26-21-25(13-14-30(26)43-31)44-38(22-24-9-5-4-6-10-24)29-12-8-7-11-28(29)36-16-18-37(19-17-36)33(39)32-27(35)15-20-42-32/h4-15,20-21H,3,16-19,22H2,1-2H3
InChIKeyWKFUAVWHLMIHFR-UHFFFAOYSA-N
XLogP8.89
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.75
LogP ≤ 58.89
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-[N-benzyl-2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[N-benzyl-2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylate (CID 167174754) is ethyl 5-[N-benzyl-2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[N-benzyl-2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[N-benzyl-2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(SN(Cc3ccccc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C.
What is the InChIKey of ethyl 5-[N-benzyl-2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is WKFUAVWHLMIHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BrN3O3S3/c1-3-41-34(40)31-23(2)26-21-25(13-14-30(26)43-31)44-38(22-24-9-5-4-6-10-24)29-12-8-7-11-28(29)36-16-18-37(19-17-36)33(39)32-27(35)15-20-42-32/h4-15,20-21H,3,16-19,22H2,1-2H3.
What are the key properties of ethyl 5-[N-benzyl-2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 5-[N-benzyl-2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 706.75 g/mol, XLogP of 8.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[N-benzyl-2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 167174754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).