6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide

C17H18N6O3S2 — CID 170327258

IUPAC6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(-n2c3nc(SC)ncc3c(=O)n2CC=C)n1
InChIInChI=1S/C17H18N6O3S2/c1-4-9-19-28(25,26)14-8-6-7-13(20-14)23-15-12(11-18-17(21-15)27-3)16(24)22(23)10-5-2/h4-8,11,19H,1-2,9-10H2,3H3
InChIKeyYNYQZCDBURLUAU-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.35
Rot. Bonds8

About 6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide

6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide (PubChem CID 170327258) has the molecular formula C17H18N6O3S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide.

Molecular Properties

Compound Name6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide
PubChem CID170327258
Molecular FormulaC17H18N6O3S2
Molecular Weight418.50 g/mol
Exact Mass418.09
IUPAC Name6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(-n2c3nc(SC)ncc3c(=O)n2CC=C)n1
InChIInChI=1S/C17H18N6O3S2/c1-4-9-19-28(25,26)14-8-6-7-13(20-14)23-15-12(11-18-17(21-15)27-3)16(24)22(23)10-5-2/h4-8,11,19H,1-2,9-10H2,3H3
InChIKeyYNYQZCDBURLUAU-UHFFFAOYSA-N
XLogP1.35
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 134184448
1-(6-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 134184413
6-methylsulfanyl-2-prop-2-enyl-1-(1,3-thiazol-2-yl)pyrazolo[3,4-d]pyrimidin-3-one
CID 153117694
1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 139482317
2-(2-chlorophenyl)-6-methylsulfanyl-1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 153050631
tert-butyl 2-methyl-4-[[6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 172628766
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 167201828
2-ethyl-6-methylsulfanyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138523015
1-[4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 167514016
6-(but-1-en-2-ylamino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 139406520
1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166064416
6-[6-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-sulfonamide
CID 163398978

Frequently Asked Questions

What is the IUPAC name of 6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide?
The IUPAC name of 6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide (CID 170327258) is 6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide.
What is the SMILES notation for 6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide?
The canonical SMILES for 6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide is C=CCNS(=O)(=O)c1cccc(-n2c3nc(SC)ncc3c(=O)n2CC=C)n1.
What is the InChIKey of 6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide?
The InChIKey is YNYQZCDBURLUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S2/c1-4-9-19-28(25,26)14-8-6-7-13(20-14)23-15-12(11-18-17(21-15)27-3)16(24)22(23)10-5-2/h4-8,11,19H,1-2,9-10H2,3H3.
What are the key properties of 6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide?
6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide has a molecular weight of 418.50 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-N-prop-2-enylpyridine-2-sulfonamide is sourced from PubChem (CID 170327258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).