(4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate

C21H22N2O3S — CID 23934329

IUPAC(4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
SMILESCCCc1ccc(OC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C21H22N2O3S/c1-2-5-14-8-10-15(11-9-14)26-18(24)12-23-13-22-20-19(21(23)25)16-6-3-4-7-17(16)27-20/h8-11,13H,2-7,12H2,1H3
InChIKeyQCJNPRWAHITJIW-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.89
Rot. Bonds5

About (4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate

(4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 23934329) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name(4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
PubChem CID23934329
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
SMILESCCCc1ccc(OC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C21H22N2O3S/c1-2-5-14-8-10-15(11-9-14)26-18(24)12-23-13-22-20-19(21(23)25)16-6-3-4-7-17(16)27-20/h8-11,13H,2-7,12H2,1H3
InChIKeyQCJNPRWAHITJIW-UHFFFAOYSA-N
XLogP3.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate with MolForge

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Related Compounds

methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007
hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 2076399
3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220
N-butyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 2076464
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875643
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24562534
3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629422
11-(3,3-dimethyl-2-oxobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7885794
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
3-[2-(1-adamantyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875618
[(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 7747531
butyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 18275977

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of (4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate (CID 23934329) is (4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for (4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for (4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate is CCCc1ccc(OC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of (4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is QCJNPRWAHITJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-2-5-14-8-10-15(11-9-14)26-18(24)12-23-13-22-20-19(21(23)25)16-6-3-4-7-17(16)27-20/h8-11,13H,2-7,12H2,1H3.
What are the key properties of (4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
(4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 382.49 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 23934329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).