3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C13H13N3OS2 — CID 7161991

IUPAC3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2cccnc2)nc2c(c1=O)SCC2
InChIInChI=1S/C13H13N3OS2/c1-16-12(17)11-10(4-6-18-11)15-13(16)19-8-9-3-2-5-14-7-9/h2-3,5,7H,4,6,8H2,1H3
InChIKeyJWLDWMVHYGRLNR-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.12
Rot. Bonds3

About 3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 7161991) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID7161991
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC Name3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2cccnc2)nc2c(c1=O)SCC2
InChIInChI=1S/C13H13N3OS2/c1-16-12(17)11-10(4-6-18-11)15-13(16)19-8-9-3-2-5-14-7-9/h2-3,5,7H,4,6,8H2,1H3
InChIKeyJWLDWMVHYGRLNR-UHFFFAOYSA-N
XLogP2.12
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(Z)-2-morpholino-5-(pyridin-3-ylmethylene)thiazol-4(5H)-one
CID 722605
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CID 2731886
(Z)-2-(piperidin-1-yl)-5-(pyridin-4-ylmethylene)thiazol-4(5H)-one
CID 725712
1-benzyl-2-(methylthio)-4-(3-pyridylmethylidene)-4,5-dihydro-1H-imidazol-5-one
CID 6364736
4-ethyl-5-methyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135400715
2-(Phenylimino)-5-(3-pyridinylmethylene)-1,3-thiazolidin-4-one
CID 135460418
(5Z)-2-(methylthio)-3-phenyl-5-(pyridin-3-ylmethylene)-3,5-dihydro-4H-imidazol-4-one
CID 12005049
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyridin-3-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118010226
6-propyl-2-[(3-pyridinylmethyl)sulfanyl]-4(3H)-pyrimidinone
CID 135473428
6-ethyl-2-((pyridin-3-ylmethyl)thio)pyrimidin-4(3H)-one
CID 135561573
(2R,5S)-3,5-Dimethyl-2-pyridin-3-yl-1,3-thiazolidin-4-one;hydrochloride
CID 178014
N-(3-Methyl-2-thiazolidinylidene)nicotinamide
CID 3049955

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 7161991) is 3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is Cn1c(SCc2cccnc2)nc2c(c1=O)SCC2.
What is the InChIKey of 3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is JWLDWMVHYGRLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS2/c1-16-12(17)11-10(4-6-18-11)15-13(16)19-8-9-3-2-5-14-7-9/h2-3,5,7H,4,6,8H2,1H3.
What are the key properties of 3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 291.40 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7161991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).