ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate

C7H11NO2S — CID 131075691

IUPACethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate
SMILESCCOC(=O)C1=C[C@H](N)CS1
InChIInChI=1S/C7H11NO2S/c1-2-10-7(9)6-3-5(8)4-11-6/h3,5H,2,4,8H2,1H3/t5-/m0/s1
InChIKeyZJWVYBPSTOSHEM-YFKPBYRVSA-N
MW173.24 g/mol
LogP0.51
Rot. Bonds2

About ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate

ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate (PubChem CID 131075691) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate
PubChem CID131075691
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Nameethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate
SMILESCCOC(=O)C1=C[C@H](N)CS1
InChIInChI=1S/C7H11NO2S/c1-2-10-7(9)6-3-5(8)4-11-6/h3,5H,2,4,8H2,1H3/t5-/m0/s1
InChIKeyZJWVYBPSTOSHEM-YFKPBYRVSA-N
XLogP0.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
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ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
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ethyl (3R,4S,5R)-3,4,5-trihydroxy(113C)cyclohexene-1-carboxylate
CID 10632002
ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate
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ethyl 1-[(3-amino-4-hydroxycyclopentyl)methyl]pyrazole-4-carboxylate
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ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate
CID 102738938
ethyl 3-carbamoyl-2,3-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
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ethyl 2,3-dihydro-1H-pyrazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate (CID 131075691) is ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate is CCOC(=O)C1=C[C@H](N)CS1.
What is the InChIKey of ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is ZJWVYBPSTOSHEM-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-2-10-7(9)6-3-5(8)4-11-6/h3,5H,2,4,8H2,1H3/t5-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate?
ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 173.24 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 131075691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).