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

C20H20N2O2S — CID 155554902

IUPAC1-(3-oxobutan-2-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one
SMILESCC(=O)C(C)n1c(=O)nc(-c2ccccc2)c2c3c(sc21)CCCC3
InChIInChI=1S/C20H20N2O2S/c1-12(13(2)23)22-19-17(15-10-6-7-11-16(15)25-19)18(21-20(22)24)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyPGKNAWOOIJAHOP-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.15
Rot. Bonds3

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

1-(3-oxobutan-2-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one (PubChem CID 155554902) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(3-oxobutan-2-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(3-oxobutan-2-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one
PubChem CID155554902
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-(3-oxobutan-2-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one
SMILESCC(=O)C(C)n1c(=O)nc(-c2ccccc2)c2c3c(sc21)CCCC3
InChIInChI=1S/C20H20N2O2S/c1-12(13(2)23)22-19-17(15-10-6-7-11-16(15)25-19)18(21-20(22)24)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyPGKNAWOOIJAHOP-UHFFFAOYSA-N
XLogP4.15
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 20999033
4-hydroxy-5-phenyl-16-thia-2,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one
CID 2323351
2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 694866
1-methyl-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829522
2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide
CID 18829559
2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide
CID 18829543
5-methyl-8-phenyl-17-thia-2,4,6,8-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),4,6,11(16)-tetraene-3,9-dione
CID 171987417
ethyl 1-acetamido-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
CID 20909631
(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid
CID 1162346
(1R)-N-(2-methylpropyl)-1-phenyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxamide
CID 92711616
1-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 679510
(2S)-N-[(Z)-benzylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 5451478

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxobutan-2-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-(3-oxobutan-2-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one (CID 155554902) is 1-(3-oxobutan-2-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-(3-oxobutan-2-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-(3-oxobutan-2-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one is CC(=O)C(C)n1c(=O)nc(-c2ccccc2)c2c3c(sc21)CCCC3.
What is the InChIKey of 1-(3-oxobutan-2-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one?
The InChIKey is PGKNAWOOIJAHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-12(13(2)23)22-19-17(15-10-6-7-11-16(15)25-19)18(21-20(22)24)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3.
What are the key properties of 1-(3-oxobutan-2-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one?
1-(3-oxobutan-2-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one has a molecular weight of 352.46 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxobutan-2-yl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 155554902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).