(7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H24N2O2S2 — CID 7823813

IUPAC(7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CC[C@@H](C)C3
InChIInChI=1S/C19H24N2O2S2/c1-3-9-24-19-20-17-16(14-7-6-12(2)10-15(14)25-17)18(22)21(19)11-13-5-4-8-23-13/h3,12-13H,1,4-11H2,2H3/t12-,13-/m1/s1
InChIKeyPFANIINQHQIIBK-CHWSQXEVSA-N
MW376.55 g/mol
LogP4.04
Rot. Bonds5

About (7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7823813) has the molecular formula C19H24N2O2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is (7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7823813
Molecular FormulaC19H24N2O2S2
Molecular Weight376.55 g/mol
Exact Mass376.13
IUPAC Name(7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CC[C@@H](C)C3
InChIInChI=1S/C19H24N2O2S2/c1-3-9-24-19-20-17-16(14-7-6-12(2)10-15(14)25-17)18(22)21(19)11-13-5-4-8-23-13/h3,12-13H,1,4-11H2,2H3/t12-,13-/m1/s1
InChIKeyPFANIINQHQIIBK-CHWSQXEVSA-N
XLogP4.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 42977063
(7S)-2-(2-ethoxyethylsulfanyl)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823783
(7R)-7-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[[(3S)-oxolan-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 52504644
4-[[(7S)-7-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 7823771
3-[2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]ethyl]-1,3-oxazolidin-2-one
CID 42885468
7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112782967
7-methyl-3-(oxolan-2-ylmethyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46529966
(7S)-7-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823820
10-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-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 2561301
2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetonitrile
CID 5137852
2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40973323
2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 124838149

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7823813) is (7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CC[C@@H](C)C3.
What is the InChIKey of (7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PFANIINQHQIIBK-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H24N2O2S2/c1-3-9-24-19-20-17-16(14-7-6-12(2)10-15(14)25-17)18(22)21(19)11-13-5-4-8-23-13/h3,12-13H,1,4-11H2,2H3/t12-,13-/m1/s1.
What are the key properties of (7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 376.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-3-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7823813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).