methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate

C13H20N2O3S2 — CID 103505518

IUPACmethyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCC(C)(O)CC2)c(SC)c1N
InChIInChI=1S/C13H20N2O3S2/c1-13(17)4-6-15(7-5-13)11-9(19-3)8(14)10(20-11)12(16)18-2/h17H,4-7,14H2,1-3H3
InChIKeyQDRPICCFIOESCI-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.19
Rot. Bonds3

About methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate

methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate (PubChem CID 103505518) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
PubChem CID103505518
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Namemethyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCC(C)(O)CC2)c(SC)c1N
InChIInChI=1S/C13H20N2O3S2/c1-13(17)4-6-15(7-5-13)11-9(19-3)8(14)10(20-11)12(16)18-2/h17H,4-7,14H2,1-3H3
InChIKeyQDRPICCFIOESCI-UHFFFAOYSA-N
XLogP2.19
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 107409250
methyl 3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103506728
3-amino-N-ethyl-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103417310
methyl 3-amino-5-(3,4-dimethylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507217
methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate
CID 103507274
methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507572
1-[3-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methylsulfanylthiophen-2-yl]ethanone
CID 107460391
3-amino-N-cyclopropyl-5-(3,3-dimethylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103505566
1-[3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methoxythiophen-2-yl]-2-methylpropan-1-one
CID 103505516
5-acetyl-4-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)thiophene-3-carbonitrile
CID 103505534
3-amino-N-ethyl-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103506559
1-[3-amino-5-(3-hydroxy-3-methylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103506558

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate (CID 103505518) is methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate is COC(=O)c1sc(N2CCC(C)(O)CC2)c(SC)c1N.
What is the InChIKey of methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
The InChIKey is QDRPICCFIOESCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-13(17)4-6-15(7-5-13)11-9(19-3)8(14)10(20-11)12(16)18-2/h17H,4-7,14H2,1-3H3.
What are the key properties of methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate has a molecular weight of 316.45 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 103505518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).