2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C14H14N2O3S2 — CID 784105

IUPAC2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1OCC[C@H]1Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C14H14N2O3S2/c17-11-10-7-3-1-2-4-8(7)20-12(10)16-14(15-11)21-9-5-6-19-13(9)18/h9H,1-6H2,(H,15,16,17)/t9-/m1/s1
InChIKeyNSPPUEKSVLMGMG-SECBINFHSA-N
MW322.41 g/mol
LogP2.27
Rot. Bonds2

About 2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 784105) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID784105
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1OCC[C@H]1Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C14H14N2O3S2/c17-11-10-7-3-1-2-4-8(7)20-12(10)16-14(15-11)21-9-5-6-19-13(9)18/h9H,1-6H2,(H,15,16,17)/t9-/m1/s1
InChIKeyNSPPUEKSVLMGMG-SECBINFHSA-N
XLogP2.27
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]oxolan-2-one
CID 17394319
(3R)-3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]oxolan-2-one
CID 7888148
potassium 5-methyl-4-oxo-2-(2-oxooxolan-3-yl)sulfanyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 126456610
3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)oxolan-2-one
CID 2999720
10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3394260
2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18524194
2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42654468
5-[(3R)-2-oxooxolan-3-yl]sulfanyl-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2545364
3-(4-methylphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7459412
11-[[(2S)-oxolan-2-yl]methyl]-10-[(3S)-2-oxooxolan-3-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2561143
3-(2-fluorophenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2602161
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 41073544

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 784105) is 2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C1OCC[C@H]1Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of 2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NSPPUEKSVLMGMG-SECBINFHSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c17-11-10-7-3-1-2-4-8(7)20-12(10)16-14(15-11)21-9-5-6-19-13(9)18/h9H,1-6H2,(H,15,16,17)/t9-/m1/s1.
What are the key properties of 2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 322.41 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 784105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).