(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

C26H28N2O3S — CID 26876411

IUPAC(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
SMILESCCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OCc1ccccc1
InChIInChI=1S/C26H28N2O3S/c1-3-30-21-14-18(10-12-20(21)31-15-17-7-5-4-6-8-17)24-27-25(29)23-19-11-9-16(2)13-22(19)32-26(23)28-24/h4-8,10,12,14,16,24,28H,3,9,11,13,15H2,1-2H3,(H,27,29)/t16-,24+/m1/s1
InChIKeyCAMGTXMMPQJEJN-GYCJOSAFSA-N
MW448.59 g/mol
LogP5.70
Rot. Bonds6

About (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

(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 (PubChem CID 26876411) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26876411
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name(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
SMILESCCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OCc1ccccc1
InChIInChI=1S/C26H28N2O3S/c1-3-30-21-14-18(10-12-20(21)31-15-17-7-5-4-6-8-17)24-27-25(29)23-19-11-9-16(2)13-22(19)32-26(23)28-24/h4-8,10,12,14,16,24,28H,3,9,11,13,15H2,1-2H3,(H,27,29)/t16-,24+/m1/s1
InChIKeyCAMGTXMMPQJEJN-GYCJOSAFSA-N
XLogP5.70
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
2-(3-methoxy-4-phenylmethoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3632031
(2S,7S)-2-(3-methoxy-4-phenylmethoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873568
2-(3-ethoxy-4-phenylmethoxyphenyl)-5,6-dimethyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 23763634
(2R,7S)-2-(3-ethoxy-4-hydroxy-5-iodophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26876180
[4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate
CID 27523748
(2S,7R)-2-(3-hydroxy-4-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287847
2-(3-ethoxy-4-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4770727
(5R)-5-(3,4-diethoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7282270
(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
[2-methoxy-4-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] furan-2-carboxylate
CID 26876193

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is CAMGTXMMPQJEJN-GYCJOSAFSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-3-30-21-14-18(10-12-20(21)31-15-17-7-5-4-6-8-17)24-27-25(29)23-19-11-9-16(2)13-22(19)32-26(23)28-24/h4-8,10,12,14,16,24,28H,3,9,11,13,15H2,1-2H3,(H,27,29)/t16-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.59 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26876411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).