[4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate

C31H36N2O3S — CID 41339328

IUPAC[4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc([C@H]3NC(=O)c4c(sc5c4CC[C@H](C(C)(C)C)C5)N3)cc2)cc1
InChIInChI=1S/C31H36N2O3S/c1-30(2,3)20-11-7-19(8-12-20)29(35)36-22-14-9-18(10-15-22)26-32-27(34)25-23-16-13-21(31(4,5)6)17-24(23)37-28(25)33-26/h7-12,14-15,21,26,33H,13,16-17H2,1-6H3,(H,32,34)/t21-,26-/m0/s1
InChIKeyFIEVNUSACFLYRE-LVXARBLLSA-N
MW516.71 g/mol
LogP7.27
Rot. Bonds3

About [4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate

[4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate (PubChem CID 41339328) has the molecular formula C31H36N2O3S and a molecular weight of 516.71 g/mol. Its IUPAC name is [4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate
PubChem CID41339328
Molecular FormulaC31H36N2O3S
Molecular Weight516.71 g/mol
Exact Mass516.24
IUPAC Name[4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc([C@H]3NC(=O)c4c(sc5c4CC[C@H](C(C)(C)C)C5)N3)cc2)cc1
InChIInChI=1S/C31H36N2O3S/c1-30(2,3)20-11-7-19(8-12-20)29(35)36-22-14-9-18(10-15-22)26-32-27(34)25-23-16-13-21(31(4,5)6)17-24(23)37-28(25)33-26/h7-12,14-15,21,26,33H,13,16-17H2,1-6H3,(H,32,34)/t21-,26-/m0/s1
InChIKeyFIEVNUSACFLYRE-LVXARBLLSA-N
XLogP7.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate with MolForge

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Related Compounds

[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,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] naphthalene-1-carboxylate
CID 41339297
[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
[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-chlorobenzoate
CID 26876367
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
[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
[3-[(2R,7R)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 3,4,5-trimethoxybenzoate
CID 98279021
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
(2R,7R)-2-(4-methoxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276273
[3-[(2S,7R)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] benzoate
CID 40873521

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate?
The IUPAC name of [4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate (CID 41339328) is [4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2ccc([C@H]3NC(=O)c4c(sc5c4CC[C@H](C(C)(C)C)C5)N3)cc2)cc1.
What is the InChIKey of [4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate?
The InChIKey is FIEVNUSACFLYRE-LVXARBLLSA-N. The full InChI is InChI=1S/C31H36N2O3S/c1-30(2,3)20-11-7-19(8-12-20)29(35)36-22-14-9-18(10-15-22)26-32-27(34)25-23-16-13-21(31(4,5)6)17-24(23)37-28(25)33-26/h7-12,14-15,21,26,33H,13,16-17H2,1-6H3,(H,32,34)/t21-,26-/m0/s1.
What are the key properties of [4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate?
[4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate has a molecular weight of 516.71 g/mol, XLogP of 7.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,7S)-7-tert-butyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 41339328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).