1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one

C18H11N5OS3 — CID 11675912

IUPAC1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(=S)[nH]c2c(-c3nc(-c4cccs4)cs3)nn(-c3ccccc3)c12
InChIInChI=1S/C18H11N5OS3/c24-16-15-13(20-18(25)21-16)14(22-23(15)10-5-2-1-3-6-10)17-19-11(9-27-17)12-7-4-8-26-12/h1-9H,(H2,20,21,24,25)
InChIKeyNJZVQLOXMOHLAW-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.62
Rot. Bonds3

About 1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one

1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 11675912) has the molecular formula C18H11N5OS3 and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID11675912
Molecular FormulaC18H11N5OS3
Molecular Weight409.52 g/mol
Exact Mass409.01
IUPAC Name1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(=S)[nH]c2c(-c3nc(-c4cccs4)cs3)nn(-c3ccccc3)c12
InChIInChI=1S/C18H11N5OS3/c24-16-15-13(20-18(25)21-16)14(22-23(15)10-5-2-1-3-6-10)17-19-11(9-27-17)12-7-4-8-26-12/h1-9H,(H2,20,21,24,25)
InChIKeyNJZVQLOXMOHLAW-UHFFFAOYSA-N
XLogP4.62
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazole-5-carboxamide
CID 2463063
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 16548081
6-Methyl-N-(4-methyl-1,3-thiazol-2-YL)-7-oxo-1-phenyl-1H,6H,7H-pyrazolo[4,3-D]pyrimidine-3-carboxamide
CID 46376889
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 8832251
1-[4-Amino-3-(1,3-benzothiazol-2-yl)-1-phenylpyrazol-5-yl]ethanone
CID 8851572
12-Acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one
CID 11627993
1-[4-Amino-1-phenyl-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone
CID 11717589
N-(4-methyl-1,3-thiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 16318640
N-(1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 16551869
3-cyclopropyl-1-phenyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazole-5-carboxamide
CID 16557064
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 16575366
N-(4-(benzo[d]thiazol-2-yl)thiazol-2-yl)-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 16952165

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one (CID 11675912) is 1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(=S)[nH]c2c(-c3nc(-c4cccs4)cs3)nn(-c3ccccc3)c12.
What is the InChIKey of 1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NJZVQLOXMOHLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5OS3/c24-16-15-13(20-18(25)21-16)14(22-23(15)10-5-2-1-3-6-10)17-19-11(9-27-17)12-7-4-8-26-12/h1-9H,(H2,20,21,24,25).
What are the key properties of 1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one?
1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 409.52 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 11675912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).