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

C18H18N4O2S2 — CID 169157859

IUPAC4-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
SMILESCCC(=O)N1N=C(c2c(C)c3ccsc3[nH]c2=O)CC1c1cnc(C)s1
InChIInChI=1S/C18H18N4O2S2/c1-4-15(23)22-13(14-8-19-10(3)26-14)7-12(21-22)16-9(2)11-5-6-25-18(11)20-17(16)24/h5-6,8,13H,4,7H2,1-3H3,(H,20,24)
InChIKeyRZUAJGXPFXWJRU-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.75
Rot. Bonds3

About 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

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 (PubChem CID 169157859) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID169157859
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Name4-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
SMILESCCC(=O)N1N=C(c2c(C)c3ccsc3[nH]c2=O)CC1c1cnc(C)s1
InChIInChI=1S/C18H18N4O2S2/c1-4-15(23)22-13(14-8-19-10(3)26-14)7-12(21-22)16-9(2)11-5-6-25-18(11)20-17(16)24/h5-6,8,13H,4,7H2,1-3H3,(H,20,24)
InChIKeyRZUAJGXPFXWJRU-UHFFFAOYSA-N
XLogP3.75
TPSA78.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1N=C(c2c(C)c3ccsc3[nH]c2=O)CC1c1cnc(C)s1.
What is the InChIKey of 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?
The InChIKey is RZUAJGXPFXWJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-4-15(23)22-13(14-8-19-10(3)26-14)7-12(21-22)16-9(2)11-5-6-25-18(11)20-17(16)24/h5-6,8,13H,4,7H2,1-3H3,(H,20,24).
What are the key properties of 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?
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 has a molecular weight of 386.50 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169157859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).