ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate

C27H30N4O4S — CID 46306826

IUPACethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)sc(C)c1C
InChIInChI=1S/C27H30N4O4S/c1-7-20(24(33)28-25-23(27(34)35-8-2)16(4)18(6)36-25)30-21(32)14-15(3)22-17(5)29-31(26(22)30)19-12-10-9-11-13-19/h9-14,20H,7-8H2,1-6H3,(H,28,33)
InChIKeyGLBYWSWZRYOGJJ-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.25
Rot. Bonds7

About ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 46306826) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID46306826
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Nameethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)sc(C)c1C
InChIInChI=1S/C27H30N4O4S/c1-7-20(24(33)28-25-23(27(34)35-8-2)16(4)18(6)36-25)30-21(32)14-15(3)22-17(5)29-31(26(22)30)19-12-10-9-11-13-19/h9-14,20H,7-8H2,1-6H3,(H,28,33)
InChIKeyGLBYWSWZRYOGJJ-UHFFFAOYSA-N
XLogP5.25
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanamide
CID 46306702
ethyl 2-[2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46306796
2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 46306717
N-(4-butylphenyl)-2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanamide
CID 46306667
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanamide
CID 46306813
ethyl 4-carbamoyl-5-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate
CID 46306856
ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate
CID 2477715
ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 16648920
ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 4069146
ethyl 4-carbamoyl-5-[3-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanoylamino]-2-methylfuran-3-carboxylate
CID 39774439
N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanamide
CID 20944267
N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)propanamide
CID 46306630

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate (CID 46306826) is ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)sc(C)c1C.
What is the InChIKey of ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is GLBYWSWZRYOGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-7-20(24(33)28-25-23(27(34)35-8-2)16(4)18(6)36-25)30-21(32)14-15(3)22-17(5)29-31(26(22)30)19-12-10-9-11-13-19/h9-14,20H,7-8H2,1-6H3,(H,28,33).
What are the key properties of ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 506.63 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 46306826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).