4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one

C21H21N3O2S — CID 170142759

IUPAC4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one
SMILESCCC(=O)N1N=C(c2c(C)c3ccsc3[nH]c2=O)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H21N3O2S/c1-4-18(25)24-17(14-7-5-12(2)6-8-14)11-16(23-24)19-13(3)15-9-10-27-21(15)22-20(19)26/h5-10,17H,4,11H2,1-3H3,(H,22,26)/t17-/m0/s1
InChIKeyJENKDOYPSCMHJM-KRWDZBQOSA-N
MW379.49 g/mol
LogP4.29
Rot. Bonds3

About 4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one

4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 170142759) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one
PubChem CID170142759
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one
SMILESCCC(=O)N1N=C(c2c(C)c3ccsc3[nH]c2=O)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H21N3O2S/c1-4-18(25)24-17(14-7-5-12(2)6-8-14)11-16(23-24)19-13(3)15-9-10-27-21(15)22-20(19)26/h5-10,17H,4,11H2,1-3H3,(H,22,26)/t17-/m0/s1
InChIKeyJENKDOYPSCMHJM-KRWDZBQOSA-N
XLogP4.29
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-5-[3-(2-methyl-1,3-thiazol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one
CID 169157859
7-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 169158003
6-chloro-4-methyl-3-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1H-1,5-naphthyridin-2-one
CID 169158001
4-methyl-5-(2-propanoyl-3,4-dihydropyrazol-5-yl)-7H-thieno[2,3-b]pyridin-6-one
CID 169157844
4-[(3R)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 174270097
4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
CID 166090328
3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-methyl-1H-1,8-naphthyridin-2-one
CID 169158006
1-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2959830
5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804965
1-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25147362
5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 136804819
5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 136804843

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one (CID 170142759) is 4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one is CCC(=O)N1N=C(c2c(C)c3ccsc3[nH]c2=O)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of 4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is JENKDOYPSCMHJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-4-18(25)24-17(14-7-5-12(2)6-8-14)11-16(23-24)19-13(3)15-9-10-27-21(15)22-20(19)26/h5-10,17H,4,11H2,1-3H3,(H,22,26)/t17-/m0/s1.
What are the key properties of 4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one?
4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 379.49 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(3S)-3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 170142759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).