(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

C19H22N2O3S — CID 7275349

IUPAC(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
SMILESCCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1O
InChIInChI=1S/C19H22N2O3S/c1-3-24-14-9-11(5-7-13(14)22)17-20-18(23)16-12-6-4-10(2)8-15(12)25-19(16)21-17/h5,7,9-10,17,21-22H,3-4,6,8H2,1-2H3,(H,20,23)/t10-,17+/m1/s1
InChIKeyTWHVGKKCNNLKPP-QGHHPUGFSA-N
MW358.46 g/mol
LogP3.83
Rot. Bonds3

About (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

(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 (PubChem CID 7275349) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7275349
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(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
SMILESCCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1O
InChIInChI=1S/C19H22N2O3S/c1-3-24-14-9-11(5-7-13(14)22)17-20-18(23)16-12-6-4-10(2)8-15(12)25-19(16)21-17/h5,7,9-10,17,21-22H,3-4,6,8H2,1-2H3,(H,20,23)/t10-,17+/m1/s1
InChIKeyTWHVGKKCNNLKPP-QGHHPUGFSA-N
XLogP3.83
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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
(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-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3813458
2-(2-hydroxy-5-methylphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3746898
2-(3-ethoxy-4-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4770727
2-(3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4615223
(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
(2R,7S)-2-(5-chloro-2-hydroxy-3-methoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287927
(2S,7S)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26874541

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)ccc1O.
What is the InChIKey of (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?
The InChIKey is TWHVGKKCNNLKPP-QGHHPUGFSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-3-24-14-9-11(5-7-13(14)22)17-20-18(23)16-12-6-4-10(2)8-15(12)25-19(16)21-17/h5,7,9-10,17,21-22H,3-4,6,8H2,1-2H3,(H,20,23)/t10-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 358.46 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7275349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).