[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

C18H21NO3S2 — CID 8878689

IUPAC[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1ccc(SCCNC(=O)COC(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C18H21NO3S2/c1-12-4-6-15(7-5-12)23-9-8-19-17(20)11-22-18(21)16-10-13(2)24-14(16)3/h4-7,10H,8-9,11H2,1-3H3,(H,19,20)
InChIKeyXSXPUFNJTUXDJG-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.74
Rot. Bonds7

About [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 8878689) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID8878689
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1ccc(SCCNC(=O)COC(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C18H21NO3S2/c1-12-4-6-15(7-5-12)23-9-8-19-17(20)11-22-18(21)16-10-13(2)24-14(16)3/h4-7,10H,8-9,11H2,1-3H3,(H,19,20)
InChIKeyXSXPUFNJTUXDJG-UHFFFAOYSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7629918
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8952460
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8937377
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 8860992
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8935953
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7628866
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 135558281
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16562317
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630702
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18197231
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxyacetamide
CID 3117798

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (CID 8878689) is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is Cc1ccc(SCCNC(=O)COC(=O)c2cc(C)sc2C)cc1.
What is the InChIKey of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is XSXPUFNJTUXDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-12-4-6-15(7-5-12)23-9-8-19-17(20)11-22-18(21)16-10-13(2)24-14(16)3/h4-7,10H,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 8878689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).