[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

C28H30N2O3S — CID 26876346

IUPAC[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
SMILESC[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1
InChIInChI=1S/C28H30N2O3S/c1-16-5-14-21-22(15-16)34-26-23(21)25(31)29-24(30-26)17-8-12-20(13-9-17)33-27(32)18-6-10-19(11-7-18)28(2,3)4/h6-13,16,24,30H,5,14-15H2,1-4H3,(H,29,31)/t16-,24-/m1/s1
InChIKeyXFLCFVRGFDABGL-VOIUYBSRSA-N
MW474.63 g/mol
LogP6.24
Rot. Bonds3

About [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

[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 (PubChem CID 26876346) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID26876346
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC Name[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
SMILESC[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1
InChIInChI=1S/C28H30N2O3S/c1-16-5-14-21-22(15-16)34-26-23(21)25(31)29-24(30-26)17-8-12-20(13-9-17)33-27(32)18-6-10-19(11-7-18)28(2,3)4/h6-13,16,24,30H,5,14-15H2,1-4H3,(H,29,31)/t16-,24-/m1/s1
InChIKeyXFLCFVRGFDABGL-VOIUYBSRSA-N
XLogP6.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[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
[4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] furan-2-carboxylate
CID 7287832
[4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] 3,4,5-trimethoxybenzoate
CID 3811466
[4-(7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl] thiophene-2-carboxylate
CID 3770793
[4-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 26876238
[4-[(2R,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 26876240
[4-[(2R,7R)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 40796466
[2-methoxy-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 26876380
[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
(2S,7S)-7-methyl-2-(4-phenylmethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7275787

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1.
What is the InChIKey of [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?
The InChIKey is XFLCFVRGFDABGL-VOIUYBSRSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-16-5-14-21-22(15-16)34-26-23(21)25(31)29-24(30-26)17-8-12-20(13-9-17)33-27(32)18-6-10-19(11-7-18)28(2,3)4/h6-13,16,24,30H,5,14-15H2,1-4H3,(H,29,31)/t16-,24-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 474.63 g/mol, XLogP of 6.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 26876346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).