ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate

C15H24N2O2S2 — CID 103506287

IUPACethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCC(C(C)C)C2)c(SC)c1N
InChIInChI=1S/C15H24N2O2S2/c1-5-19-15(18)13-11(16)12(20-4)14(21-13)17-7-6-10(8-17)9(2)3/h9-10H,5-8,16H2,1-4H3
InChIKeyDZHPAUKBCAVCCG-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.71
Rot. Bonds5

About ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate

ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate (PubChem CID 103506287) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate
PubChem CID103506287
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC Nameethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCC(C(C)C)C2)c(SC)c1N
InChIInChI=1S/C15H24N2O2S2/c1-5-19-15(18)13-11(16)12(20-4)14(21-13)17-7-6-10(8-17)9(2)3/h9-10H,5-8,16H2,1-4H3
InChIKeyDZHPAUKBCAVCCG-UHFFFAOYSA-N
XLogP3.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103542466
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-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 106674918
3-amino-4-methylsulfanyl-5-(4-propan-2-ylazepan-1-yl)thiophene-2-carboxamide
CID 103422615
methyl 3-amino-4-methoxy-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103506297
methyl 3-amino-5-(3,4-dimethylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507217
ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421776
1-[3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]ethanone
CID 103422018
ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate
CID 103506248
1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103421956
methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507572
3-amino-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2,4-dicarboxamide
CID 103506307

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate (CID 103506287) is ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate is CCOC(=O)c1sc(N2CCC(C(C)C)C2)c(SC)c1N.
What is the InChIKey of ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate?
The InChIKey is DZHPAUKBCAVCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-5-19-15(18)13-11(16)12(20-4)14(21-13)17-7-6-10(8-17)9(2)3/h9-10H,5-8,16H2,1-4H3.
What are the key properties of ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate?
ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate has a molecular weight of 328.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 103506287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).