(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

C21H25BrN2O2S — CID 27522945

IUPAC(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
SMILESCOc1ccc(Br)cc1[C@H]1NC(=O)c2c(sc3c2CC[C@H](C(C)(C)C)C3)N1
InChIInChI=1S/C21H25BrN2O2S/c1-21(2,3)11-5-7-13-16(9-11)27-20-17(13)19(25)23-18(24-20)14-10-12(22)6-8-15(14)26-4/h6,8,10-11,18,24H,5,7,9H2,1-4H3,(H,23,25)/t11-,18-/m0/s1
InChIKeyLRJUYPMKLYBAOY-VOJFVSQTSA-N
MW449.41 g/mol
LogP5.52
Rot. Bonds2

About (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

(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 (PubChem CID 27522945) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID27522945
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name(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
SMILESCOc1ccc(Br)cc1[C@H]1NC(=O)c2c(sc3c2CC[C@H](C(C)(C)C)C3)N1
InChIInChI=1S/C21H25BrN2O2S/c1-21(2,3)11-5-7-13-16(9-11)27-20-17(13)19(25)23-18(24-20)14-10-12(22)6-8-15(14)26-4/h6,8,10-11,18,24H,5,7,9H2,1-4H3,(H,23,25)/t11-,18-/m0/s1
InChIKeyLRJUYPMKLYBAOY-VOJFVSQTSA-N
XLogP5.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 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
(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
(2S,7R)-2-(2,5-dimethoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7280859
(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
(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
(5R)-5-(5-bromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 26875158
(2R,7S)-7-tert-butyl-2-(3,5-diiodo-2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98160383
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
(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
[4-[(2S,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
CID 27523799
7-tert-butyl-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3248881
[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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(Br)cc1[C@H]1NC(=O)c2c(sc3c2CC[C@H](C(C)(C)C)C3)N1.
What is the InChIKey of (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?
The InChIKey is LRJUYPMKLYBAOY-VOJFVSQTSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-21(2,3)11-5-7-13-16(9-11)27-20-17(13)19(25)23-18(24-20)14-10-12(22)6-8-15(14)26-4/h6,8,10-11,18,24H,5,7,9H2,1-4H3,(H,23,25)/t11-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.41 g/mol, XLogP of 5.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 27522945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).