(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

C22H27BrN2O3S — CID 40873320

IUPAC(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
SMILESCCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(OC)c2O)N3)C1
InChIInChI=1S/C22H27BrN2O3S/c1-5-22(2,3)11-6-7-13-16(8-11)29-21-17(13)20(27)24-19(25-21)14-9-12(23)10-15(28-4)18(14)26/h9-11,19,25-26H,5-8H2,1-4H3,(H,24,27)/t11-,19+/m0/s1
InChIKeyUMEJCPPRYYOLTQ-JEOXALJRSA-N
MW479.44 g/mol
LogP5.62
Rot. Bonds4

About (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

(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 (PubChem CID 40873320) has the molecular formula C22H27BrN2O3S and a molecular weight of 479.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40873320
Molecular FormulaC22H27BrN2O3S
Molecular Weight479.44 g/mol
Exact Mass478.09
IUPAC Name(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
SMILESCCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(OC)c2O)N3)C1
InChIInChI=1S/C22H27BrN2O3S/c1-5-22(2,3)11-6-7-13-16(8-11)29-21-17(13)20(27)24-19(25-21)14-9-12(23)10-15(28-4)18(14)26/h9-11,19,25-26H,5-8H2,1-4H3,(H,24,27)/t11-,19+/m0/s1
InChIKeyUMEJCPPRYYOLTQ-JEOXALJRSA-N
XLogP5.62
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 55.62
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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(OC)c2O)N3)C1.
What is the InChIKey of (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?
The InChIKey is UMEJCPPRYYOLTQ-JEOXALJRSA-N. The full InChI is InChI=1S/C22H27BrN2O3S/c1-5-22(2,3)11-6-7-13-16(8-11)29-21-17(13)20(27)24-19(25-21)14-9-12(23)10-15(28-4)18(14)26/h9-11,19,25-26H,5-8H2,1-4H3,(H,24,27)/t11-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.44 g/mol, XLogP of 5.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40873320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).