[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

C15H13N5O3S2 — CID 154860819

IUPAC[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESCSc1ccc(NC(=O)COC(=O)c2sccc2-n2cnnn2)cc1
InChIInChI=1S/C15H13N5O3S2/c1-24-11-4-2-10(3-5-11)17-13(21)8-23-15(22)14-12(6-7-25-14)20-9-16-18-19-20/h2-7,9H,8H2,1H3,(H,17,21)
InChIKeyZQBLHLRYFFAWAL-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.24
Rot. Bonds6

About [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (PubChem CID 154860819) has the molecular formula C15H13N5O3S2 and a molecular weight of 375.44 g/mol. Its IUPAC name is [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
PubChem CID154860819
Molecular FormulaC15H13N5O3S2
Molecular Weight375.44 g/mol
Exact Mass375.05
IUPAC Name[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESCSc1ccc(NC(=O)COC(=O)c2sccc2-n2cnnn2)cc1
InChIInChI=1S/C15H13N5O3S2/c1-24-11-4-2-10(3-5-11)17-13(21)8-23-15(22)14-12(6-7-25-14)20-9-16-18-19-20/h2-7,9H,8H2,1H3,(H,17,21)
InChIKeyZQBLHLRYFFAWAL-UHFFFAOYSA-N
XLogP2.24
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428269
ethyl 3-methyl-5-[[2-[3-(tetrazol-1-yl)thiophene-2-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55704881
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428081
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 55644744
ethyl 5-ethyl-2-[[2-[3-(tetrazol-1-yl)thiophene-2-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 55704821
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 55705057
phenacyl 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428094
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 98764714
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 55704915
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 52582743
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428060
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 55704699

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (CID 154860819) is [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is CSc1ccc(NC(=O)COC(=O)c2sccc2-n2cnnn2)cc1.
What is the InChIKey of [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The InChIKey is ZQBLHLRYFFAWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3S2/c1-24-11-4-2-10(3-5-11)17-13(21)8-23-15(22)14-12(6-7-25-14)20-9-16-18-19-20/h2-7,9H,8H2,1H3,(H,17,21).
What are the key properties of [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 154860819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).