(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

C20H28N2O3S2 — CID 7823783

IUPAC(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
SMILESCCOCCSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CC[C@H](C)C3
InChIInChI=1S/C20H28N2O3S2/c1-3-24-9-10-26-20-21-18-17(15-7-6-13(2)11-16(15)27-18)19(23)22(20)12-14-5-4-8-25-14/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyVFLXBEYWNHZSJT-UONOGXRCSA-N
MW408.59 g/mol
LogP3.89
Rot. Bonds7

About (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

(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 (PubChem CID 7823783) has the molecular formula C20H28N2O3S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7823783
Molecular FormulaC20H28N2O3S2
Molecular Weight408.59 g/mol
Exact Mass408.15
IUPAC Name(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
SMILESCCOCCSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CC[C@H](C)C3
InChIInChI=1S/C20H28N2O3S2/c1-3-24-9-10-26-20-21-18-17(15-7-6-13(2)11-16(15)27-18)19(23)22(20)12-14-5-4-8-25-14/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyVFLXBEYWNHZSJT-UONOGXRCSA-N
XLogP3.89
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
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
(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
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
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
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
(7R)-3-ethyl-7-methyl-2-(2-methylsulfanylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7420434
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
propan-2-yl 2-[[12-oxo-11-[[(2R)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetate
CID 7836851

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOCCSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CC[C@H](C)C3.
What is the InChIKey of (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?
The InChIKey is VFLXBEYWNHZSJT-UONOGXRCSA-N. The full InChI is InChI=1S/C20H28N2O3S2/c1-3-24-9-10-26-20-21-18-17(15-7-6-13(2)11-16(15)27-18)19(23)22(20)12-14-5-4-8-25-14/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.59 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7823783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).