ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate

C15H22N2O2S2 — CID 103505922

IUPACethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CC3CCCC3C2)c(SC)c1N
InChIInChI=1S/C15H22N2O2S2/c1-3-19-15(18)13-11(16)12(20-2)14(21-13)17-7-9-5-4-6-10(9)8-17/h9-10H,3-8,16H2,1-2H3
InChIKeyQDFLJTRYONWFNZ-UHFFFAOYSA-N
MW326.49 g/mol
LogP3.47
Rot. Bonds4

About ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate

ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate (PubChem CID 103505922) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate
PubChem CID103505922
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Nameethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CC3CCCC3C2)c(SC)c1N
InChIInChI=1S/C15H22N2O2S2/c1-3-19-15(18)13-11(16)12(20-2)14(21-13)17-7-9-5-4-6-10(9)8-17/h9-10H,3-8,16H2,1-2H3
InChIKeyQDFLJTRYONWFNZ-UHFFFAOYSA-N
XLogP3.47
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 106674918
1-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103505876
ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103506287
ethyl 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103542466
ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421776
methyl 3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103506728
methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate
CID 103507274
ethyl 3-amino-5-[cyclobutylmethyl(ethyl)amino]-4-methylsulfanylthiophene-2-carboxylate
CID 107403366
methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507572
methyl 3-amino-5-(3,4-dimethylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507217
3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103506771
1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103418501

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate (CID 103505922) is ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate is CCOC(=O)c1sc(N2CC3CCCC3C2)c(SC)c1N.
What is the InChIKey of ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate?
The InChIKey is QDFLJTRYONWFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-3-19-15(18)13-11(16)12(20-2)14(21-13)17-7-9-5-4-6-10(9)8-17/h9-10H,3-8,16H2,1-2H3.
What are the key properties of ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate?
ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate has a molecular weight of 326.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 103505922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).