ethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate

C15H21NO3S — CID 176776937

IUPACethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(C)c(CC)c(C)c1C(N)=O
InChIInChI=1S/C15H21NO3S/c1-5-11-9(3)7-12(14(10(11)4)15(16)18)20-8-13(17)19-6-2/h7H,5-6,8H2,1-4H3,(H2,16,18)
InChIKeyKFJCAXGIGKPGSQ-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.62
Rot. Bonds6

About ethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate

ethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate (PubChem CID 176776937) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is ethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate
PubChem CID176776937
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Nameethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(C)c(CC)c(C)c1C(N)=O
InChIInChI=1S/C15H21NO3S/c1-5-11-9(3)7-12(14(10(11)4)15(16)18)20-8-13(17)19-6-2/h7H,5-6,8H2,1-4H3,(H2,16,18)
InChIKeyKFJCAXGIGKPGSQ-UHFFFAOYSA-N
XLogP2.62
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate (CID 176776937) is ethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate is CCOC(=O)CSc1cc(C)c(CC)c(C)c1C(N)=O.
What is the InChIKey of ethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate?
The InChIKey is KFJCAXGIGKPGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-5-11-9(3)7-12(14(10(11)4)15(16)18)20-8-13(17)19-6-2/h7H,5-6,8H2,1-4H3,(H2,16,18).
What are the key properties of ethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate?
ethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate has a molecular weight of 295.40 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-carbamoyl-4-ethyl-3,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 176776937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).