3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H24N2O3S — CID 24562534

IUPAC3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(OCC(O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C21H24N2O3S/c1-2-14-7-9-16(10-8-14)26-12-15(24)11-23-13-22-20-19(21(23)25)17-5-3-4-6-18(17)27-20/h7-10,13,15,24H,2-6,11-12H2,1H3
InChIKeyDBHNQMXRMJGMRZ-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.34
Rot. Bonds6

About 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 24562534) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID24562534
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(OCC(O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C21H24N2O3S/c1-2-14-7-9-16(10-8-14)26-12-15(24)11-23-13-22-20-19(21(23)25)17-5-3-4-6-18(17)27-20/h7-10,13,15,24H,2-6,11-12H2,1H3
InChIKeyDBHNQMXRMJGMRZ-UHFFFAOYSA-N
XLogP3.34
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 25491524
11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 18268343
6-ethyl-3-[3-(4-ethylphenoxy)-2-hydroxypropyl]thieno[2,3-d]pyrimidin-4-one
CID 24657952
ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate
CID 42952059
11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 18125662
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one
CID 86786950
(4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 23934329
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
(7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 51932182
4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile
CID 30762324
ethyl 3-[3-(3-ethylphenoxy)-2-hydroxypropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55467238
N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27007935

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 24562534) is 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCc1ccc(OCC(O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DBHNQMXRMJGMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-2-14-7-9-16(10-8-14)26-12-15(24)11-23-13-22-20-19(21(23)25)17-5-3-4-6-18(17)27-20/h7-10,13,15,24H,2-6,11-12H2,1H3.
What are the key properties of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 384.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24562534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).