3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C14H19N3O2S2 — CID 4530998

IUPAC3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)N3CCCC3)n(C)c(=O)c2S1
InChIInChI=1S/C14H19N3O2S2/c1-9-7-10-12(21-9)13(19)16(2)14(15-10)20-8-11(18)17-5-3-4-6-17/h9H,3-8H2,1-2H3
InChIKeyFKDNZCHGXIIVBM-UHFFFAOYSA-N
MW325.46 g/mol
LogP1.53
Rot. Bonds3

About 3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4530998) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4530998
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC Name3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)N3CCCC3)n(C)c(=O)c2S1
InChIInChI=1S/C14H19N3O2S2/c1-9-7-10-12(21-9)13(19)16(2)14(15-10)20-8-11(18)17-5-3-4-6-17/h9H,3-8H2,1-2H3
InChIKeyFKDNZCHGXIIVBM-UHFFFAOYSA-N
XLogP1.53
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 6952234
3-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 22430777
2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 7100953
3,6-dimethyl-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4123759
2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 5153440
2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4047137
2-[[(6S)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7100900
2-[[(6S)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7100918
ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 6940974
ethyl (2R)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 6940973
(6R)-2-[(2S)-butan-2-yl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7100984
2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3493910

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4530998) is 3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CC1Cc2nc(SCC(=O)N3CCCC3)n(C)c(=O)c2S1.
What is the InChIKey of 3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is FKDNZCHGXIIVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-9-7-10-12(21-9)13(19)16(2)14(15-10)20-8-11(18)17-5-3-4-6-17/h9H,3-8H2,1-2H3.
What are the key properties of 3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 325.46 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4530998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).