[2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C12H14N2O4S — CID 3289333

IUPAC[2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCNC(=O)NC(=O)COC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C12H14N2O4S/c1-13-12(17)14-10(15)6-18-11(16)9-5-7-3-2-4-8(7)19-9/h5H,2-4,6H2,1H3,(H2,13,14,15,17)
InChIKeyGNYHSNREBRQBKA-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.85
Rot. Bonds3

About [2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 3289333) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID3289333
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name[2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCNC(=O)NC(=O)COC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C12H14N2O4S/c1-13-12(17)14-10(15)6-18-11(16)9-5-7-3-2-4-8(7)19-9/h5H,2-4,6H2,1H3,(H2,13,14,15,17)
InChIKeyGNYHSNREBRQBKA-UHFFFAOYSA-N
XLogP0.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4011288
[2-oxo-2-(propan-2-ylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291855
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2668997
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351987
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352079
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291972
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3900198
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2668987
[2-oxo-2-(1-phenylethylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505649
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623207
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509397

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 3289333) is [2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is CNC(=O)NC(=O)COC(=O)c1cc2c(s1)CCC2.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is GNYHSNREBRQBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-13-12(17)14-10(15)6-18-11(16)9-5-7-3-2-4-8(7)19-9/h5H,2-4,6H2,1H3,(H2,13,14,15,17).
What are the key properties of [2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 282.32 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 3289333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).