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

C21H24N2O3S — CID 51932182

IUPAC(7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3ncn(C[C@H](O)COCc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C21H24N2O3S/c1-14-7-8-17-18(9-14)27-20-19(17)21(25)23(13-22-20)10-16(24)12-26-11-15-5-3-2-4-6-15/h2-6,13-14,16,24H,7-12H2,1H3/t14-,16+/m1/s1
InChIKeyRMHXBTNVWRSVFZ-ZBFHGGJFSA-N
MW384.50 g/mol
LogP3.16
Rot. Bonds6

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

(7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 51932182) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID51932182
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CCc2c(sc3ncn(C[C@H](O)COCc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C21H24N2O3S/c1-14-7-8-17-18(9-14)27-20-19(17)21(25)23(13-22-20)10-16(24)12-26-11-15-5-3-2-4-6-15/h2-6,13-14,16,24H,7-12H2,1H3/t14-,16+/m1/s1
InChIKeyRMHXBTNVWRSVFZ-ZBFHGGJFSA-N
XLogP3.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-3-[(2R)-2-hydroxy-2-phenylethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25479376
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379
(7S)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 734634
(7R)-7-methyl-3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 734635
(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
11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 18125662
2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(3-phenylpropyl)acetamide
CID 9370177
(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-(2,2-dimethylpropyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 70862894
methyl 3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 7729614
(7R)-3-[(4-fluorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 731255

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 51932182) is (7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@@H]1CCc2c(sc3ncn(C[C@H](O)COCc4ccccc4)c(=O)c23)C1.
What is the InChIKey of (7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is RMHXBTNVWRSVFZ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14-7-8-17-18(9-14)27-20-19(17)21(25)23(13-22-20)10-16(24)12-26-11-15-5-3-2-4-6-15/h2-6,13-14,16,24H,7-12H2,1H3/t14-,16+/m1/s1.
What are the key properties of (7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 384.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 51932182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).