ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate

C13H15NO4S — CID 102566492

IUPACethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate
SMILESCCOC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1
InChIInChI=1S/C13H15NO4S/c1-2-18-13(15)14(11-6-4-3-5-7-11)12-8-9-19(16,17)10-12/h3-9,12H,2,10H2,1H3
InChIKeyRFTBJRDZBIEXHB-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.96
Rot. Bonds3

About ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate

ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate (PubChem CID 102566492) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate.

Molecular Properties

Compound Nameethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate
PubChem CID102566492
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Nameethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate
SMILESCCOC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1
InChIInChI=1S/C13H15NO4S/c1-2-18-13(15)14(11-6-4-3-5-7-11)12-8-9-19(16,17)10-12/h3-9,12H,2,10H2,1H3
InChIKeyRFTBJRDZBIEXHB-UHFFFAOYSA-N
XLogP1.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylpropanamide
CID 6619989
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylpentanamide
CID 40505612
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277
[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate
CID 8014856
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 2222051
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535771
ethyl 4-[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544037
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554143
[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 2-chlorobenzoate
CID 7775577
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-phenylbenzamide
CID 40505638
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-phenoxyacetamide
CID 2910351
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7783654

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate?
The IUPAC name of ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate (CID 102566492) is ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate.
What is the SMILES notation for ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate?
The canonical SMILES for ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate is CCOC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1.
What is the InChIKey of ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate?
The InChIKey is RFTBJRDZBIEXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-2-18-13(15)14(11-6-4-3-5-7-11)12-8-9-19(16,17)10-12/h3-9,12H,2,10H2,1H3.
What are the key properties of ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate?
ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate has a molecular weight of 281.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate is sourced from PubChem (CID 102566492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).