methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate

C15H22N2O3S — CID 103507212

IUPACmethyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCC(C)C(C)C2)sc(C(C)=O)c1N
InChIInChI=1S/C15H22N2O3S/c1-8-5-6-17(7-9(8)2)14-11(15(19)20-4)12(16)13(21-14)10(3)18/h8-9H,5-7,16H2,1-4H3
InChIKeyINSHSPHBKHBCPC-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.80
Rot. Bonds3

About methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate

methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate (PubChem CID 103507212) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
PubChem CID103507212
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namemethyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCC(C)C(C)C2)sc(C(C)=O)c1N
InChIInChI=1S/C15H22N2O3S/c1-8-5-6-17(7-9(8)2)14-11(15(19)20-4)12(16)13(21-14)10(3)18/h8-9H,5-7,16H2,1-4H3
InChIKeyINSHSPHBKHBCPC-UHFFFAOYSA-N
XLogP2.80
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate
CID 103421580
methyl 3-amino-4-cyclopropyl-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103507198
methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103507257
methyl 3-amino-5-(3,4-dimethylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507217
methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate
CID 103524937
methyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate
CID 103421661
methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 103421979
methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate
CID 103525739
dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate
CID 103507454
methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate
CID 103525672
methyl 3-amino-4-(methylcarbamoyl)-5-(3-methylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103509689
ethyl 5-acetyl-4-amino-2-(3-methylpiperidin-1-yl)thiophene-3-carboxylate
CID 103419474

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate (CID 103507212) is methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate is COC(=O)c1c(N2CCC(C)C(C)C2)sc(C(C)=O)c1N.
What is the InChIKey of methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate?
The InChIKey is INSHSPHBKHBCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-8-5-6-17(7-9(8)2)14-11(15(19)20-4)12(16)13(21-14)10(3)18/h8-9H,5-7,16H2,1-4H3.
What are the key properties of methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate?
methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 103507212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).