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

C18H15ClN2O2S — CID 7629422

IUPAC3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCC3)c1ccccc1Cl
InChIInChI=1S/C18H15ClN2O2S/c19-13-7-3-1-5-11(13)14(22)9-21-10-20-17-16(18(21)23)12-6-2-4-8-15(12)24-17/h1,3,5,7,10H,2,4,6,8-9H2
InChIKeyYONCLOFLOMEIGX-UHFFFAOYSA-N
MW358.85 g/mol
LogP3.87
Rot. Bonds3

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

3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7629422) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7629422
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC Name3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCC3)c1ccccc1Cl
InChIInChI=1S/C18H15ClN2O2S/c19-13-7-3-1-5-11(13)14(22)9-21-10-20-17-16(18(21)23)12-6-2-4-8-15(12)24-17/h1,3,5,7,10H,2,4,6,8-9H2
InChIKeyYONCLOFLOMEIGX-UHFFFAOYSA-N
XLogP3.87
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875643
N-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885834
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112772865
N-benzhydryl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885819
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
N-(2,4-dichlorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629377
N-(3-chloro-4-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629368
3-(2-oxo-2-piperazin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39161643
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 7104065
N-(2,3-dichlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 24529447

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7629422) is 3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)c1ccccc1Cl.
What is the InChIKey of 3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is YONCLOFLOMEIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c19-13-7-3-1-5-11(13)14(22)9-21-10-20-17-16(18(21)23)12-6-2-4-8-15(12)24-17/h1,3,5,7,10H,2,4,6,8-9H2.
What are the key properties of 3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 358.85 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7629422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).