6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one

C10H6FN5O2S2 — CID 178171333

IUPAC6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ncc(-n2c(=S)[nH]c3nnsc3c2=O)cc1F
InChIInChI=1S/C10H6FN5O2S2/c1-18-8-5(11)2-4(3-12-8)16-9(17)6-7(13-10(16)19)14-15-20-6/h2-3H,1H3,(H,13,19)
InChIKeyMJFAHHWVDXBDSW-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.44
Rot. Bonds2

About 6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one

6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one (PubChem CID 178171333) has the molecular formula C10H6FN5O2S2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one
PubChem CID178171333
Molecular FormulaC10H6FN5O2S2
Molecular Weight311.32 g/mol
Exact Mass310.99
IUPAC Name6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ncc(-n2c(=S)[nH]c3nnsc3c2=O)cc1F
InChIInChI=1S/C10H6FN5O2S2/c1-18-8-5(11)2-4(3-12-8)16-9(17)6-7(13-10(16)19)14-15-20-6/h2-3H,1H3,(H,13,19)
InChIKeyMJFAHHWVDXBDSW-UHFFFAOYSA-N
XLogP1.44
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525707
1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride
CID 87320853
3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4525237
3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4067371
methyl 3-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 5204042
5-fluoro-1-(5-fluoro-6-methoxy-3-pyridinyl)-2-(3-fluoro-4-propylphenyl)imidazole-4-carbaldehyde
CID 144991035
3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43525708
6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3299554
3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 2731104
11-(4-methoxyphenyl)-5-(3-methylphenyl)-13-phenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 10577547
9-(3-chloro-5-fluorophenyl)-6-methoxy-7H-purine-8-thione
CID 107368061
3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5143124

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one (CID 178171333) is 6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one is COc1ncc(-n2c(=S)[nH]c3nnsc3c2=O)cc1F.
What is the InChIKey of 6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MJFAHHWVDXBDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FN5O2S2/c1-18-8-5(11)2-4(3-12-8)16-9(17)6-7(13-10(16)19)14-15-20-6/h2-3H,1H3,(H,13,19).
What are the key properties of 6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one?
6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 311.32 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 178171333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).