[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

C24H20Br2N2O3S — CID 98192800

IUPAC[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
SMILESC[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)ccc2OC(=O)c2ccc(Br)cc2)N3)C1
InChIInChI=1S/C24H20Br2N2O3S/c1-12-2-8-16-19(10-12)32-23-20(16)22(29)27-21(28-23)17-11-15(26)7-9-18(17)31-24(30)13-3-5-14(25)6-4-13/h3-7,9,11-12,21,28H,2,8,10H2,1H3,(H,27,29)/t12-,21-/m1/s1
InChIKeyOATHHBJZNPAWNN-XUSGNXJCSA-N
MW576.31 g/mol
LogP6.47
Rot. Bonds3

About [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

[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 (PubChem CID 98192800) has the molecular formula C24H20Br2N2O3S and a molecular weight of 576.31 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID98192800
Molecular FormulaC24H20Br2N2O3S
Molecular Weight576.31 g/mol
Exact Mass573.96
IUPAC Name[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
SMILESC[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)ccc2OC(=O)c2ccc(Br)cc2)N3)C1
InChIInChI=1S/C24H20Br2N2O3S/c1-12-2-8-16-19(10-12)32-23-20(16)22(29)27-21(28-23)17-11-15(26)7-9-18(17)31-24(30)13-3-5-14(25)6-4-13/h3-7,9,11-12,21,28H,2,8,10H2,1H3,(H,27,29)/t12-,21-/m1/s1
InChIKeyOATHHBJZNPAWNN-XUSGNXJCSA-N
XLogP6.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.31
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 26876247
[2-methoxy-4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate
CID 26876380
(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
(2S,7S)-2-(5-bromo-2-methoxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27522945
[4-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-methoxybenzoate
CID 26876467
[4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate
CID 26876346
[4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate
CID 26876367
(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
(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,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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)ccc2OC(=O)c2ccc(Br)cc2)N3)C1.
What is the InChIKey of [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?
The InChIKey is OATHHBJZNPAWNN-XUSGNXJCSA-N. The full InChI is InChI=1S/C24H20Br2N2O3S/c1-12-2-8-16-19(10-12)32-23-20(16)22(29)27-21(28-23)17-11-15(26)7-9-18(17)31-24(30)13-3-5-14(25)6-4-13/h3-7,9,11-12,21,28H,2,8,10H2,1H3,(H,27,29)/t12-,21-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 576.31 g/mol, XLogP of 6.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 98192800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).