ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate

C14H18N2O4S — CID 9286927

IUPACethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1cccc(C(=O)NC)c1
InChIInChI=1S/C14H18N2O4S/c1-3-20-13(18)9-21-8-12(17)16-11-6-4-5-10(7-11)14(19)15-2/h4-7H,3,8-9H2,1-2H3,(H,15,19)(H,16,17)
InChIKeyOKCXWEBCUSQWSA-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.28
Rot. Bonds7

About ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate (PubChem CID 9286927) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate
PubChem CID9286927
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Nameethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1cccc(C(=O)NC)c1
InChIInChI=1S/C14H18N2O4S/c1-3-20-13(18)9-21-8-12(17)16-11-6-4-5-10(7-11)14(19)15-2/h4-7H,3,8-9H2,1-2H3,(H,15,19)(H,16,17)
InChIKeyOKCXWEBCUSQWSA-UHFFFAOYSA-N
XLogP1.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 54820848
3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide
CID 18289045
3-(3-aminopropanoylamino)-N-methylbenzamide
CID 61258621
ethyl 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylacetate
CID 4215614
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
N-methyl-3-(3-oxobutanoylamino)benzamide
CID 18072215
ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8545250
ethyl 2-[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoethyl]sulfanylacetate
CID 8594868
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
3-[[2-(4-ethoxyanilino)acetyl]amino]-N-methylbenzamide
CID 54811072
ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 39945920
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate (CID 9286927) is ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)Nc1cccc(C(=O)NC)c1.
What is the InChIKey of ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate?
The InChIKey is OKCXWEBCUSQWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-3-20-13(18)9-21-8-12(17)16-11-6-4-5-10(7-11)14(19)15-2/h4-7H,3,8-9H2,1-2H3,(H,15,19)(H,16,17).
What are the key properties of ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate has a molecular weight of 310.38 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 9286927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).