3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one

C16H20N2O2S2 — CID 43055098

IUPAC3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SC3CCCCCC3=O)n(C)c(=O)c2c1C
InChIInChI=1S/C16H20N2O2S2/c1-9-10(2)21-14-13(9)15(20)18(3)16(17-14)22-12-8-6-4-5-7-11(12)19/h12H,4-8H2,1-3H3
InChIKeyIOPKCQDWTWQYQD-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.61
Rot. Bonds2

About 3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one

3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 43055098) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID43055098
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SC3CCCCCC3=O)n(C)c(=O)c2c1C
InChIInChI=1S/C16H20N2O2S2/c1-9-10(2)21-14-13(9)15(20)18(3)16(17-14)22-12-8-6-4-5-7-11(12)19/h12H,4-8H2,1-3H3
InChIKeyIOPKCQDWTWQYQD-UHFFFAOYSA-N
XLogP3.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-dimethyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7885970
3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 41440508
2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 6955930
N-[(1R,2S)-2-methylcyclohexyl]-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2685496
11-(2-methoxyethyl)-10-[(1S)-2-oxocyclohexyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7681563
(7S)-3-ethyl-7-methyl-2-[(1S)-2-oxocyclohexyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7995859
2-amino-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 44726072
(2R)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]cyclohexan-1-one
CID 7888152
3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3919760
(3S)-1-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpyrrolidin-2-one
CID 95346513
2-[(1R)-2-oxocyclohexyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823880
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 47003875

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one (CID 43055098) is 3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SC3CCCCCC3=O)n(C)c(=O)c2c1C.
What is the InChIKey of 3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is IOPKCQDWTWQYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-9-10(2)21-14-13(9)15(20)18(3)16(17-14)22-12-8-6-4-5-7-11(12)19/h12H,4-8H2,1-3H3.
What are the key properties of 3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 336.48 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43055098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).