[2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

C14H11Br2NO3S2 — CID 42235677

IUPAC[2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCSc1ccc(NC(=O)COC(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C14H11Br2NO3S2/c1-21-9-4-2-8(3-5-9)17-12(18)7-20-14(19)11-6-10(15)13(16)22-11/h2-6H,7H2,1H3,(H,17,18)
InChIKeyOBDZHTLTCFAJQH-UHFFFAOYSA-N
MW465.19 g/mol
LogP4.79
Rot. Bonds5

About [2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

[2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 42235677) has the molecular formula C14H11Br2NO3S2 and a molecular weight of 465.19 g/mol. Its IUPAC name is [2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID42235677
Molecular FormulaC14H11Br2NO3S2
Molecular Weight465.19 g/mol
Exact Mass462.85
IUPAC Name[2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCSc1ccc(NC(=O)COC(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C14H11Br2NO3S2/c1-21-9-4-2-8(3-5-9)17-12(18)7-20-14(19)11-6-10(15)13(16)22-11/h2-6H,7H2,1H3,(H,17,18)
InChIKeyOBDZHTLTCFAJQH-UHFFFAOYSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.19
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4,5-dibromothiophene-2-carboxylate
CID 2552971
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2545502
[2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987566
[2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35966583
[2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987517
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507934
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987562
(4,5-dibromothiophen-2-yl)-(4-methylsulfanylphenyl)methanone
CID 80532450
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507903
[2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55490603
[2-(dimethylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 8017624
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7489990

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (CID 42235677) is [2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is CSc1ccc(NC(=O)COC(=O)c2cc(Br)c(Br)s2)cc1.
What is the InChIKey of [2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is OBDZHTLTCFAJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO3S2/c1-21-9-4-2-8(3-5-9)17-12(18)7-20-14(19)11-6-10(15)13(16)22-11/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of [2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
[2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 465.19 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 42235677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).