[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

C28H30N2O3S — CID 40873521

IUPAC[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
SMILESCCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cccc(OC(=O)c4ccccc4)c2)N3)C1
InChIInChI=1S/C28H30N2O3S/c1-4-28(2,3)19-13-14-21-22(16-19)34-26-23(21)25(31)29-24(30-26)18-11-8-12-20(15-18)33-27(32)17-9-6-5-7-10-17/h5-12,15,19,24,30H,4,13-14,16H2,1-3H3,(H,29,31)/t19-,24+/m1/s1
InChIKeyXPKGHSVVCLGOIJ-DVECYGJZSA-N
MW474.63 g/mol
LogP6.36
Rot. Bonds5

About [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

[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 (PubChem CID 40873521) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID40873521
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC Name[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
SMILESCCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cccc(OC(=O)c4ccccc4)c2)N3)C1
InChIInChI=1S/C28H30N2O3S/c1-4-28(2,3)19-13-14-21-22(16-19)34-26-23(21)25(31)29-24(30-26)18-11-8-12-20(15-18)33-27(32)17-9-6-5-7-10-17/h5-12,15,19,24,30H,4,13-14,16H2,1-3H3,(H,29,31)/t19-,24+/m1/s1
InChIKeyXPKGHSVVCLGOIJ-DVECYGJZSA-N
XLogP6.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate
CID 40873501
(2S,7R)-7-(2-methylbutan-2-yl)-2-phenyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276173
[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
[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-methoxy-4-[(2R,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] 4-chlorobenzoate
CID 98151118
ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 3761572
(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
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
[2-ethoxy-4-[(2R,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] thiophene-2-carboxylate
CID 40873492
(2S,7R)-2-(3,4-dichlorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7280851
[3-(3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] benzoate
CID 3736632
(2S,7S)-2-(4-fluorophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7279774

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cccc(OC(=O)c4ccccc4)c2)N3)C1.
What is the InChIKey of [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?
The InChIKey is XPKGHSVVCLGOIJ-DVECYGJZSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-4-28(2,3)19-13-14-21-22(16-19)34-26-23(21)25(31)29-24(30-26)18-11-8-12-20(15-18)33-27(32)17-9-6-5-7-10-17/h5-12,15,19,24,30H,4,13-14,16H2,1-3H3,(H,29,31)/t19-,24+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 474.63 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 40873521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).