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

C13H20N2O3S2 — CID 103507572

IUPACmethyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCC(OC)C2)c(SC)c1N
InChIInChI=1S/C13H20N2O3S2/c1-17-8-5-4-6-15(7-8)12-10(19-3)9(14)11(20-12)13(16)18-2/h8H,4-7,14H2,1-3H3
InChIKeyCTVQCODNFWJDRD-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.45
Rot. Bonds4

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

methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate (PubChem CID 103507572) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
PubChem CID103507572
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Namemethyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCC(OC)C2)c(SC)c1N
InChIInChI=1S/C13H20N2O3S2/c1-17-8-5-4-6-15(7-8)12-10(19-3)9(14)11(20-12)13(16)18-2/h8H,4-7,14H2,1-3H3
InChIKeyCTVQCODNFWJDRD-UHFFFAOYSA-N
XLogP2.45
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103542466
3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxamide
CID 103542403
methyl 3-amino-5-(3,4-dimethylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507217
methyl 3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103506728
3-amino-4-methoxy-5-(3-methoxypiperidin-1-yl)thiophene-2-carboxamide
CID 103507599
methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate
CID 103507274
3-amino-5-(4-methoxypiperidin-1-yl)-N-methyl-4-methylsulfanylthiophene-2-carboxamide
CID 103508860
methyl 3-amino-5-(4-hydroxy-4-methylazepan-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 107409250
3-amino-5-(3-hydroxypiperidin-1-yl)-N-methyl-4-methylsulfanylthiophene-2-carboxamide
CID 103417570
methyl 3-amino-5-(4-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103505518
methyl 3-amino-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylthiophene-2-carboxylate
CID 103421533
3-amino-N-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophene-2-carboxamide
CID 103418251

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate (CID 103507572) is methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate is COC(=O)c1sc(N2CCCC(OC)C2)c(SC)c1N.
What is the InChIKey of methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
The InChIKey is CTVQCODNFWJDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-17-8-5-4-6-15(7-8)12-10(19-3)9(14)11(20-12)13(16)18-2/h8H,4-7,14H2,1-3H3.
What are the key properties of methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate?
methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate has a molecular weight of 316.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(3-methoxypiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 103507572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).