(7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H20N2O2S — CID 734634

IUPAC(7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3ncn(CCOc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C19H20N2O2S/c1-13-7-8-15-16(11-13)24-18-17(15)19(22)21(12-20-18)9-10-23-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3/t13-/m0/s1
InChIKeyNSFJGFCHQKISSF-ZDUSSCGKSA-N
MW340.45 g/mol
LogP3.66
Rot. Bonds4

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

(7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 734634) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID734634
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3ncn(CCOc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C19H20N2O2S/c1-13-7-8-15-16(11-13)24-18-17(15)19(22)21(12-20-18)9-10-23-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3/t13-/m0/s1
InChIKeyNSFJGFCHQKISSF-ZDUSSCGKSA-N
XLogP3.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(7R)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 734635
(7R)-3-[2-(4-fluorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629716
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
(7R)-3-[2-(2-chlorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629708
(7R)-7-methyl-3-[2-[(7R)-7-methyl-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 1190024
(7R)-3-[4-(4-chlorophenoxy)butyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708673
(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379
(7S)-3-[(2R)-2-hydroxy-2-phenylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25479376
3-(2,2-dimethylpropyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 70862894
(7R)-3-[2-(4-chlorophenyl)sulfanylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7703434
(7R)-7-methyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629600
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78561368

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 734634) is (7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3ncn(CCOc4ccccc4)c(=O)c23)C1.
What is the InChIKey of (7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NSFJGFCHQKISSF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-13-7-8-15-16(11-13)24-18-17(15)19(22)21(12-20-18)9-10-23-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3/t13-/m0/s1.
What are the key properties of (7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 340.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 734634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).