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

C21H27N3O4S2 — CID 42885468

IUPAC3-[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
SMILESCC1CCc2c(sc3nc(SCCN4CCOC4=O)n(CC4CCCO4)c(=O)c23)C1
InChIInChI=1S/C21H27N3O4S2/c1-13-4-5-15-16(11-13)30-18-17(15)19(25)24(12-14-3-2-8-27-14)20(22-18)29-10-7-23-6-9-28-21(23)26/h13-14H,2-12H2,1H3
InChIKeyXRBWKAYYGXWNOX-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.31
Rot. Bonds6

About 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

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 (PubChem CID 42885468) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID42885468
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name3-[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
SMILESCC1CCc2c(sc3nc(SCCN4CCOC4=O)n(CC4CCCO4)c(=O)c23)C1
InChIInChI=1S/C21H27N3O4S2/c1-13-4-5-15-16(11-13)30-18-17(15)19(25)24(12-14-3-2-8-27-14)20(22-18)29-10-7-23-6-9-28-21(23)26/h13-14H,2-12H2,1H3
InChIKeyXRBWKAYYGXWNOX-UHFFFAOYSA-N
XLogP3.31
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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-[[(2R)-oxolan-2-yl]methyl]-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823813
(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
(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
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
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-[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-[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-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 42975121
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCc2c(sc3nc(SCCN4CCOC4=O)n(CC4CCCO4)c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is XRBWKAYYGXWNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-13-4-5-15-16(11-13)30-18-17(15)19(25)24(12-14-3-2-8-27-14)20(22-18)29-10-7-23-6-9-28-21(23)26/h13-14H,2-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 449.60 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42885468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).