(2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H30N2O3S — CID 7280902

IUPAC(2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)CC)C4)N2)c(O)c1
InChIInChI=1S/C23H30N2O3S/c1-5-23(3,4)13-7-9-16-18(11-13)29-22-19(16)21(27)24-20(25-22)15-10-8-14(28-6-2)12-17(15)26/h8,10,12-13,20,25-26H,5-7,9,11H2,1-4H3,(H,24,27)/t13-,20+/m0/s1
InChIKeyLYBJCJRQHNNRHG-RNODOKPDSA-N
MW414.57 g/mol
LogP5.25
Rot. Bonds5

About (2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7280902) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7280902
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)CC)C4)N2)c(O)c1
InChIInChI=1S/C23H30N2O3S/c1-5-23(3,4)13-7-9-16-18(11-13)29-22-19(16)21(27)24-20(25-22)15-10-8-14(28-6-2)12-17(15)26/h8,10,12-13,20,25-26H,5-7,9,11H2,1-4H3,(H,24,27)/t13-,20+/m0/s1
InChIKeyLYBJCJRQHNNRHG-RNODOKPDSA-N
XLogP5.25
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-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-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26875117
(2S,7R)-2-(2,5-dimethoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7280859
2-(4-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3767201
2-(3-bromo-5-chloro-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4662805
(2R,7R)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873560
(2R,7R)-2-(4-methoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276273
(2S,7R)-2-(3-ethoxy-4-hydroxy-5-iodophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98280076
2-(2-hydroxy-5-iodo-3-methylphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3625030
(2R,7S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873320
(2S,7R)-7-(2-methylbutan-2-yl)-2-phenyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276173
(2R,7S)-2-(2,6-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276302
[3-[(2S,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] benzoate
CID 40873521

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7280902) is (2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1ccc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)CC)C4)N2)c(O)c1.
What is the InChIKey of (2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is LYBJCJRQHNNRHG-RNODOKPDSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-5-23(3,4)13-7-9-16-18(11-13)29-22-19(16)21(27)24-20(25-22)15-10-8-14(28-6-2)12-17(15)26/h8,10,12-13,20,25-26H,5-7,9,11H2,1-4H3,(H,24,27)/t13-,20+/m0/s1.
What are the key properties of (2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 414.57 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2-(4-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7280902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).