(2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H23BrN2O2S — CID 27523773

IUPAC(2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(O)ccc2Br)N3)C1
InChIInChI=1S/C20H23BrN2O2S/c1-20(2,3)10-4-6-12-15(8-10)26-19-16(12)18(25)22-17(23-19)13-9-11(24)5-7-14(13)21/h5,7,9-10,17,23-24H,4,6,8H2,1-3H3,(H,22,25)/t10-,17+/m1/s1
InChIKeyCMQOLSZFFMRCEE-QGHHPUGFSA-N
MW435.39 g/mol
LogP5.22
Rot. Bonds1

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

(2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 27523773) has the molecular formula C20H23BrN2O2S and a molecular weight of 435.39 g/mol. Its IUPAC name is (2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID27523773
Molecular FormulaC20H23BrN2O2S
Molecular Weight435.39 g/mol
Exact Mass434.07
IUPAC Name(2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(O)ccc2Br)N3)C1
InChIInChI=1S/C20H23BrN2O2S/c1-20(2,3)10-4-6-12-15(8-10)26-19-16(12)18(25)22-17(23-19)13-9-11(24)5-7-14(13)21/h5,7,9-10,17,23-24H,4,6,8H2,1-3H3,(H,22,25)/t10-,17+/m1/s1
InChIKeyCMQOLSZFFMRCEE-QGHHPUGFSA-N
XLogP5.22
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.39
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-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,7S)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41338966
(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
7-tert-butyl-2-(4-hydroxy-3-iodophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23792778
(2S,7R)-7-tert-butyl-2-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98330789
7-tert-butyl-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3248881
7-tert-butyl-2-pyridin-4-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3263547
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
(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
(2R,7R)-7-tert-butyl-2-(2,4-dimethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1123478
(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
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
7-tert-butyl-2-naphthalen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3801649

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 27523773) is (2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-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-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(O)ccc2Br)N3)C1.
What is the InChIKey of (2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is CMQOLSZFFMRCEE-QGHHPUGFSA-N. The full InChI is InChI=1S/C20H23BrN2O2S/c1-20(2,3)10-4-6-12-15(8-10)26-19-16(12)18(25)22-17(23-19)13-9-11(24)5-7-14(13)21/h5,7,9-10,17,23-24H,4,6,8H2,1-3H3,(H,22,25)/t10-,17+/m1/s1.
What are the key properties of (2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 435.39 g/mol, XLogP of 5.22, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-2-(2-bromo-5-hydroxyphenyl)-7-tert-butyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 27523773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).