3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H24N2O2S2 — CID 2529889

IUPAC3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1c(SC[C@H]2CCCCO2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C18H24N2O2S2/c1-2-20-17(21)15-13-8-3-4-9-14(13)24-16(15)19-18(20)23-11-12-7-5-6-10-22-12/h12H,2-11H2,1H3/t12-/m1/s1
InChIKeySWAZSSBIBSMQMR-GFCCVEGCSA-N
MW364.54 g/mol
LogP4.02
Rot. Bonds4

About 3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2529889) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2529889
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Name3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCn1c(SC[C@H]2CCCCO2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C18H24N2O2S2/c1-2-20-17(21)15-13-8-3-4-9-14(13)24-16(15)19-18(20)23-11-12-7-5-6-10-22-12/h12H,2-11H2,1H3/t12-/m1/s1
InChIKeySWAZSSBIBSMQMR-GFCCVEGCSA-N
XLogP4.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

10-(oxan-2-ylmethylsulfanyl)-11-(oxolan-2-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 42976716
3-(furan-2-ylmethyl)-2-(oxan-2-ylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3392108
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129010
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7428770
10-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 31720099
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823877
3-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78670233
2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7557743
2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112830255
3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40628916
3-ethyl-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 25467275
11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1169455

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2529889) is 3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCn1c(SC[C@H]2CCCCO2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SWAZSSBIBSMQMR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c1-2-20-17(21)15-13-8-3-4-9-14(13)24-16(15)19-18(20)23-11-12-7-5-6-10-22-12/h12H,2-11H2,1H3/t12-/m1/s1.
What are the key properties of 3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 364.54 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2529889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).