methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate

C19H19N3O3S — CID 51335668

IUPACmethyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2cnn(-c3ccccc3)c2)sc(C)c1C
InChIInChI=1S/C19H19N3O3S/c1-12-13(2)26-18(17(12)19(24)25-3)21-16(23)9-14-10-20-22(11-14)15-7-5-4-6-8-15/h4-8,10-11H,9H2,1-3H3,(H,21,23)
InChIKeyIUXXAUXMDLABBH-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.52
Rot. Bonds5

About methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 51335668) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID51335668
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Namemethyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2cnn(-c3ccccc3)c2)sc(C)c1C
InChIInChI=1S/C19H19N3O3S/c1-12-13(2)26-18(17(12)19(24)25-3)21-16(23)9-14-10-20-22(11-14)15-7-5-4-6-8-15/h4-8,10-11H,9H2,1-3H3,(H,21,23)
InChIKeyIUXXAUXMDLABBH-UHFFFAOYSA-N
XLogP3.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(1-phenylpyrazol-4-yl)acetamide
CID 16622498
methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6468834
2-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylacetamide
CID 18152814
methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate
CID 18152301
methyl 2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetate
CID 47141661
ethyl 5-methyl-1-[4-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate
CID 43072027
methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7152360
methyl 4,5-dimethyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 7634137
N-(4-acetylphenyl)-2-(1-phenylpyrazol-4-yl)acetamide
CID 16620682
2-(1-phenylpyrazol-4-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 29370870
N'-acetyl-2-(1-phenylpyrazol-4-yl)acetohydrazide
CID 30905613
methyl 2-[[2-(3,4-diethoxyphenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5139669

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate (CID 51335668) is methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cc2cnn(-c3ccccc3)c2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is IUXXAUXMDLABBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12-13(2)26-18(17(12)19(24)25-3)21-16(23)9-14-10-20-22(11-14)15-7-5-4-6-8-15/h4-8,10-11H,9H2,1-3H3,(H,21,23).
What are the key properties of methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 51335668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).