(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

C22H26Br2N2O3S — CID 98330789

IUPAC(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
SMILESCCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)c(Br)c(Br)c1O
InChIInChI=1S/C22H26Br2N2O3S/c1-5-29-13-9-12(16(23)17(24)18(13)27)19-25-20(28)15-11-7-6-10(22(2,3)4)8-14(11)30-21(15)26-19/h9-10,19,26-27H,5-8H2,1-4H3,(H,25,28)/t10-,19+/m1/s1
InChIKeyQZZFVYZGISEXOH-DGIBIBHMSA-N
MW558.34 g/mol
LogP6.38
Rot. Bonds3

About (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

(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 (PubChem CID 98330789) has the molecular formula C22H26Br2N2O3S and a molecular weight of 558.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98330789
Molecular FormulaC22H26Br2N2O3S
Molecular Weight558.34 g/mol
Exact Mass556.00
IUPAC Name(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
SMILESCCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)c(Br)c(Br)c1O
InChIInChI=1S/C22H26Br2N2O3S/c1-5-29-13-9-12(16(23)17(24)18(13)27)19-25-20(28)15-11-7-6-10(22(2,3)4)8-14(11)30-21(15)26-19/h9-10,19,26-27H,5-8H2,1-4H3,(H,25,28)/t10-,19+/m1/s1
InChIKeyQZZFVYZGISEXOH-DGIBIBHMSA-N
XLogP6.38
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.34
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,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)-7-tert-butyl-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40853218
(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,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
(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
(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
(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
[4-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-ethoxyphenyl] benzoate
CID 27523748
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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C(C)(C)C)C4)N2)c(Br)c(Br)c1O.
What is the InChIKey of (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?
The InChIKey is QZZFVYZGISEXOH-DGIBIBHMSA-N. The full InChI is InChI=1S/C22H26Br2N2O3S/c1-5-29-13-9-12(16(23)17(24)18(13)27)19-25-20(28)15-11-7-6-10(22(2,3)4)8-14(11)30-21(15)26-19/h9-10,19,26-27H,5-8H2,1-4H3,(H,25,28)/t10-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 558.34 g/mol, XLogP of 6.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98330789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).