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

C14H19N3O2S — CID 103507257

IUPACmethyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCC(C)C(C)C2)c(C#N)c1N
InChIInChI=1S/C14H19N3O2S/c1-8-4-5-17(7-9(8)2)13-10(6-15)11(16)12(20-13)14(18)19-3/h8-9H,4-5,7,16H2,1-3H3
InChIKeyCEICEHJUZVGTSQ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.47
Rot. Bonds2

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

methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate (PubChem CID 103507257) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate
PubChem CID103507257
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Namemethyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCC(C)C(C)C2)c(C#N)c1N
InChIInChI=1S/C14H19N3O2S/c1-8-4-5-17(7-9(8)2)13-10(6-15)11(16)12(20-13)14(18)19-3/h8-9H,4-5,7,16H2,1-3H3
InChIKeyCEICEHJUZVGTSQ-UHFFFAOYSA-N
XLogP2.47
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyclopropyl-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103507198
methyl 3-amino-5-(3,4-dimethylpiperidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103507217
methyl 3-amino-4-cyano-5-(2-methylmorpholin-4-yl)thiophene-2-carboxylate
CID 103419651
methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103507212
methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103417965
methyl 3-amino-4-cyano-5-(1,1-dioxo-1,4-thiazinan-4-yl)thiophene-2-carboxylate
CID 103509270
3-amino-4-cyano-5-(3-methoxypyrrolidin-1-yl)-N,N-dimethylthiophene-2-carboxamide
CID 103542422
4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-(2-methylpropanoyl)thiophene-3-carbonitrile
CID 103421663
4-amino-2-(3-methoxypyrrolidin-1-yl)-5-propanoylthiophene-3-carbonitrile
CID 103542428
4-amino-5-(cyclopropanecarbonyl)-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carbonitrile
CID 103421553
3-amino-4-cyano-5-(3,4-dimethylpyrrolidin-1-yl)-N-propylthiophene-2-carboxamide
CID 103506708
methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103525742

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate (CID 103507257) is methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate is COC(=O)c1sc(N2CCC(C)C(C)C2)c(C#N)c1N.
What is the InChIKey of methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate?
The InChIKey is CEICEHJUZVGTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-8-4-5-17(7-9(8)2)13-10(6-15)11(16)12(20-13)14(18)19-3/h8-9H,4-5,7,16H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate?
methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 103507257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).