5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid

C34H29BrF3N3O3S3 — CID 167174565

IUPAC5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(SN(CCc3ccc(C(F)(F)F)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc12
InChIInChI=1S/C34H29BrF3N3O3S3/c1-21-25-20-24(10-11-29(25)46-30(21)33(43)44)47-41(14-12-22-6-8-23(9-7-22)34(36,37)38)28-5-3-2-4-27(28)39-15-17-40(18-16-39)32(42)31-26(35)13-19-45-31/h2-11,13,19-20H,12,14-18H2,1H3,(H,43,44)
InChIKeyOTUXKDGNSYAZRK-UHFFFAOYSA-N
MW760.72 g/mol
LogP9.47
Rot. Bonds9

About 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid

5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 167174565) has the molecular formula C34H29BrF3N3O3S3 and a molecular weight of 760.72 g/mol. Its IUPAC name is 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID167174565
Molecular FormulaC34H29BrF3N3O3S3
Molecular Weight760.72 g/mol
Exact Mass759.05
IUPAC Name5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(SN(CCc3ccc(C(F)(F)F)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc12
InChIInChI=1S/C34H29BrF3N3O3S3/c1-21-25-20-24(10-11-29(25)46-30(21)33(43)44)47-41(14-12-22-6-8-23(9-7-22)34(36,37)38)28-5-3-2-4-27(28)39-15-17-40(18-16-39)32(42)31-26(35)13-19-45-31/h2-11,13,19-20H,12,14-18H2,1H3,(H,43,44)
InChIKeyOTUXKDGNSYAZRK-UHFFFAOYSA-N
XLogP9.47
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.72
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid (CID 167174565) is 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccc(SN(CCc3ccc(C(F)(F)F)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc12.
What is the InChIKey of 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is OTUXKDGNSYAZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrF3N3O3S3/c1-21-25-20-24(10-11-29(25)46-30(21)33(43)44)47-41(14-12-22-6-8-23(9-7-22)34(36,37)38)28-5-3-2-4-27(28)39-15-17-40(18-16-39)32(42)31-26(35)13-19-45-31/h2-11,13,19-20H,12,14-18H2,1H3,(H,43,44).
What are the key properties of 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid?
5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 760.72 g/mol, XLogP of 9.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]anilino]sulfanyl-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 167174565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).