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

C17H16Br2N2O3S — CID 27523810

IUPAC(2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-7-methyl-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](c2cc(Br)c(O)c(Br)c2O)N3)C1
InChIInChI=1S/C17H16Br2N2O3S/c1-6-2-3-7-10(4-6)25-17-11(7)16(24)20-15(21-17)8-5-9(18)14(23)12(19)13(8)22/h5-6,15,21-23H,2-4H2,1H3,(H,20,24)/t6-,15-/m1/s1
InChIKeyLTHSJUQMUMNPNL-NPMWZIQKSA-N
MW488.20 g/mol
LogP4.66
Rot. Bonds1

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

(2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 27523810) has the molecular formula C17H16Br2N2O3S and a molecular weight of 488.20 g/mol. Its IUPAC name is (2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID27523810
Molecular FormulaC17H16Br2N2O3S
Molecular Weight488.20 g/mol
Exact Mass485.92
IUPAC Name(2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-7-methyl-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](c2cc(Br)c(O)c(Br)c2O)N3)C1
InChIInChI=1S/C17H16Br2N2O3S/c1-6-2-3-7-10(4-6)25-17-11(7)16(24)20-15(21-17)8-5-9(18)14(23)12(19)13(8)22/h5-6,15,21-23H,2-4H2,1H3,(H,20,24)/t6-,15-/m1/s1
InChIKeyLTHSJUQMUMNPNL-NPMWZIQKSA-N
XLogP4.66
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.20
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-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-(5-bromo-2-hydroxy-3-methylphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287800
(2S,7R)-2-(5-bromo-3-chloro-2-hydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26876275
(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
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
ethyl (5R)-5-(3,5-dibromo-2,4-dihydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 98278499
(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,7R)-2-(2,4-dichlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7270774
(2S,7S)-2-(2,4-dimethoxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1220405
(2R)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 35212808
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
[4-bromo-2-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-bromobenzoate
CID 98192800

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 27523810) is (2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-7-methyl-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](c2cc(Br)c(O)c(Br)c2O)N3)C1.
What is the InChIKey of (2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is LTHSJUQMUMNPNL-NPMWZIQKSA-N. The full InChI is InChI=1S/C17H16Br2N2O3S/c1-6-2-3-7-10(4-6)25-17-11(7)16(24)20-15(21-17)8-5-9(18)14(23)12(19)13(8)22/h5-6,15,21-23H,2-4H2,1H3,(H,20,24)/t6-,15-/m1/s1.
What are the key properties of (2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 488.20 g/mol, XLogP of 4.66, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-2-(3,5-dibromo-2,4-dihydroxyphenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 27523810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).