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

C19H18N2O2S — CID 20999033

IUPAC3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C(=O)c1ccccc1)n1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H18N2O2S/c1-12(17(22)13-7-3-2-4-8-13)21-11-20-18-16(19(21)23)14-9-5-6-10-15(14)24-18/h2-4,7-8,11-12H,5-6,9-10H2,1H3
InChIKeyPGTLOCGIFVVBRY-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.78
Rot. Bonds3

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

3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 20999033) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID20999033
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C(=O)c1ccccc1)n1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H18N2O2S/c1-12(17(22)13-7-3-2-4-8-13)21-11-20-18-16(19(21)23)14-9-5-6-10-15(14)24-18/h2-4,7-8,11-12H,5-6,9-10H2,1H3
InChIKeyPGTLOCGIFVVBRY-UHFFFAOYSA-N
XLogP3.78
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid
CID 1162346
(2S)-N-[(Z)-benzylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 5451478
N-(4-bromophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44639079
propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 4162700
(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 1412625
3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 4577698
2-methoxyethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 3650284
3-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39830758
4-ethyl-6-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]-1,4-benzoxazin-3-one
CID 23408331
4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3153385
N-(5-chloro-2-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44638749

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 20999033) is 3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C(=O)c1ccccc1)n1cnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PGTLOCGIFVVBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12(17(22)13-7-3-2-4-8-13)21-11-20-18-16(19(21)23)14-9-5-6-10-15(14)24-18/h2-4,7-8,11-12H,5-6,9-10H2,1H3.
What are the key properties of 3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 338.43 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 20999033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).