2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H24N2O2S — CID 78291229

IUPAC2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1NC(c2ccc(OCc3ccccc3)cc2)NC2SC3=C(CCCC3)C12
InChIInChI=1S/C23H24N2O2S/c26-22-20-18-8-4-5-9-19(18)28-23(20)25-21(24-22)16-10-12-17(13-11-16)27-14-15-6-2-1-3-7-15/h1-3,6-7,10-13,20-21,23,25H,4-5,8-9,14H2,(H,24,26)
InChIKeyGQQGAUUHGDWQDD-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.50
Rot. Bonds4

About 2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 78291229) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID78291229
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1NC(c2ccc(OCc3ccccc3)cc2)NC2SC3=C(CCCC3)C12
InChIInChI=1S/C23H24N2O2S/c26-22-20-18-8-4-5-9-19(18)28-23(20)25-21(24-22)16-10-12-17(13-11-16)27-14-15-6-2-1-3-7-15/h1-3,6-7,10-13,20-21,23,25H,4-5,8-9,14H2,(H,24,26)
InChIKeyGQQGAUUHGDWQDD-UHFFFAOYSA-N
XLogP4.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one
CID 23795285
(3S,6R)-3-benzyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155535405
2-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]-1,3-dithiane
CID 19989566
(2S)-2-(4-phenylmethoxyphenyl)azetidine;hydrochloride
CID 171196929
(2R)-2-(4-phenylmethoxyphenyl)pyrrolidine;hydrochloride
CID 171196054
(2S)-2-(4-phenylmethoxyphenyl)pyrrolidine;hydrochloride
CID 171196463
5-[3-(phenoxymethyl)phenyl]-1,3-thiazolidine-2,4-dione
CID 170182440
N-[(4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 4723001
1-ethyl-3-(4-phenylmethoxyphenyl)piperazin-2-one
CID 23225789
(7R)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42559305
3-cyclopentyl-2-(4-phenylmethoxyphenyl)cyclopent-2-en-1-one
CID 66879244
(2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7275787

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 78291229) is 2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C1NC(c2ccc(OCc3ccccc3)cc2)NC2SC3=C(CCCC3)C12.
What is the InChIKey of 2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GQQGAUUHGDWQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c26-22-20-18-8-4-5-9-19(18)28-23(20)25-21(24-22)16-10-12-17(13-11-16)27-14-15-6-2-1-3-7-15/h1-3,6-7,10-13,20-21,23,25H,4-5,8-9,14H2,(H,24,26).
What are the key properties of 2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 392.52 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 78291229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).