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

C24H24N2O2S — CID 7275787

IUPAC(2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OCc4ccccc4)cc2)N3)C1
InChIInChI=1S/C24H24N2O2S/c1-15-7-12-19-20(13-15)29-24-21(19)23(27)25-22(26-24)17-8-10-18(11-9-17)28-14-16-5-3-2-4-6-16/h2-6,8-11,15,22,26H,7,12-14H2,1H3,(H,25,27)/t15-,22-/m0/s1
InChIKeyQWDNZSQKWHXJBU-NYHFZMIOSA-N
MW404.54 g/mol
LogP5.31
Rot. Bonds4

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

(2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7275787) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is (2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7275787
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name(2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OCc4ccccc4)cc2)N3)C1
InChIInChI=1S/C24H24N2O2S/c1-15-7-12-19-20(13-15)29-24-21(19)23(27)25-22(26-24)17-8-10-18(11-9-17)28-14-16-5-3-2-4-6-16/h2-6,8-11,15,22,26H,7,12-14H2,1H3,(H,25,27)/t15-,22-/m0/s1
InChIKeyQWDNZSQKWHXJBU-NYHFZMIOSA-N
XLogP5.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S,7R)-2-(3-ethoxy-4-phenylmethoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26876411
(2S,7S)-7-methyl-2-pyridin-4-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 952155
[4-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-methoxybenzoate
CID 26876467
2-(3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4615223
[4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate
CID 3770793
(2R,7R)-2-(2-ethoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287993
(2R,7R)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873405
(2S,7R)-2-(3,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287906
(2S,7R)-2-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7275349
(2R,7R)-7-methyl-2-(2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 952151
(2R,7S)-7-methyl-2-pyridin-3-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7106682
[4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 26876240

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (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) is (2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OCc4ccccc4)cc2)N3)C1.
What is the InChIKey of (2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QWDNZSQKWHXJBU-NYHFZMIOSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-15-7-12-19-20(13-15)29-24-21(19)23(27)25-22(26-24)17-8-10-18(11-9-17)28-14-16-5-3-2-4-6-16/h2-6,8-11,15,22,26H,7,12-14H2,1H3,(H,25,27)/t15-,22-/m0/s1.
What are the key properties of (2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 404.54 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7275787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).