ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate

C12H18N2O4S2 — CID 106674918

IUPACethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CC(O)C(O)C2)c(SC)c1N
InChIInChI=1S/C12H18N2O4S2/c1-3-18-12(17)10-8(13)9(19-2)11(20-10)14-4-6(15)7(16)5-14/h6-7,15-16H,3-5,13H2,1-2H3
InChIKeyAAVQVVZTZACAFJ-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.77
Rot. Bonds4

About ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate

ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate (PubChem CID 106674918) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
PubChem CID106674918
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Nameethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CC(O)C(O)C2)c(SC)c1N
InChIInChI=1S/C12H18N2O4S2/c1-3-18-12(17)10-8(13)9(19-2)11(20-10)14-4-6(15)7(16)5-14/h6-7,15-16H,3-5,13H2,1-2H3
InChIKeyAAVQVVZTZACAFJ-UHFFFAOYSA-N
XLogP0.77
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate
CID 103505922
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
methyl 3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103506728
ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421776
ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate
CID 106675035
methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate
CID 103507274
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
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
methyl 3-amino-5-(3,4-dimethylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507217
ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate
CID 103505852

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate (CID 106674918) is ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate is CCOC(=O)c1sc(N2CC(O)C(O)C2)c(SC)c1N.
What is the InChIKey of ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
The InChIKey is AAVQVVZTZACAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-3-18-12(17)10-8(13)9(19-2)11(20-10)14-4-6(15)7(16)5-14/h6-7,15-16H,3-5,13H2,1-2H3.
What are the key properties of ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 106674918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).