[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

C19H20N4O3S — CID 55704027

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(C)Cc3ccsc3)cn2)n1
InChIInChI=1S/C19H20N4O3S/c1-13-8-14(2)23(21-13)17-5-4-16(9-20-17)19(25)26-11-18(24)22(3)10-15-6-7-27-12-15/h4-9,12H,10-11H2,1-3H3
InChIKeyACJWYDXKASPQIZ-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.76
Rot. Bonds6

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (PubChem CID 55704027) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
PubChem CID55704027
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(C)Cc3ccsc3)cn2)n1
InChIInChI=1S/C19H20N4O3S/c1-13-8-14(2)23(21-13)17-5-4-16(9-20-17)19(25)26-11-18(24)22(3)10-15-6-7-27-12-15/h4-9,12H,10-11H2,1-3H3
InChIKeyACJWYDXKASPQIZ-UHFFFAOYSA-N
XLogP2.76
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200491
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199747
(2-oxo-2-propan-2-yloxyethyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704824
(4-methoxycarbonylphenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704944
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644993
butyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55703799
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55705000
(3-chlorophenyl)methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428242
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201305
[2-(butylamino)-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704701
1,3-benzothiazol-2-ylmethyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55645662
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808478

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate (CID 55704027) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(C)Cc3ccsc3)cn2)n1.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
The InChIKey is ACJWYDXKASPQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-13-8-14(2)23(21-13)17-5-4-16(9-20-17)19(25)26-11-18(24)22(3)10-15-6-7-27-12-15/h4-9,12H,10-11H2,1-3H3.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 55704027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).