tert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate

C26H28N2O5S — CID 58016074

IUPACtert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate
SMILESCC1CC(S(=O)(=O)c2ccccc2)Cc2c1nc(-c1ccccc1)n(C(=O)OC(C)(C)C)c2=O
InChIInChI=1S/C26H28N2O5S/c1-17-15-20(34(31,32)19-13-9-6-10-14-19)16-21-22(17)27-23(18-11-7-5-8-12-18)28(24(21)29)25(30)33-26(2,3)4/h5-14,17,20H,15-16H2,1-4H3
InChIKeyKQWBBTFWKOXSDL-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate

tert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate (PubChem CID 58016074) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is tert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate
PubChem CID58016074
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Nametert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate
SMILESCC1CC(S(=O)(=O)c2ccccc2)Cc2c1nc(-c1ccccc1)n(C(=O)OC(C)(C)C)c2=O
InChIInChI=1S/C26H28N2O5S/c1-17-15-20(34(31,32)19-13-9-6-10-14-19)16-21-22(17)27-23(18-11-7-5-8-12-18)28(24(21)29)25(30)33-26(2,3)4/h5-14,17,20H,15-16H2,1-4H3
InChIKeyKQWBBTFWKOXSDL-UHFFFAOYSA-N
XLogP4.59
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate with MolForge

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Related Compounds

6-(benzenesulfonyl)-2-(2-fluorophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135475924
tert-butyl 4-oxo-2-phenyl-6-(phenylsulfonyl)-5,6,7,8-tetrahydro-3H-quinazoline-3-carboxylate
CID 11719664
6-(Benzenesulfonyl)-6-methyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one
CID 135399715
6-(benzenesulfonyl)-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135414422
6-(Benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one
CID 135508089
(6R,7R)-7-methyl-6-(4-methylphenyl)sulfonyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135414447
6-(benzenesulfonyl)-2-(2-phenylphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135468086
tert-butyl 2-methyl-3-[(4-methylsulfonylphenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415322
3-(Benzenesulfonyl)-6-methyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one
CID 66884646
3-(Benzenesulfonyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one
CID 66884984
6-(Benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylic acid
CID 69347408
6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135407923

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate?
The IUPAC name of tert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate (CID 58016074) is tert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate?
The canonical SMILES for tert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate is CC1CC(S(=O)(=O)c2ccccc2)Cc2c1nc(-c1ccccc1)n(C(=O)OC(C)(C)C)c2=O.
What is the InChIKey of tert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate?
The InChIKey is KQWBBTFWKOXSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-17-15-20(34(31,32)19-13-9-6-10-14-19)16-21-22(17)27-23(18-11-7-5-8-12-18)28(24(21)29)25(30)33-26(2,3)4/h5-14,17,20H,15-16H2,1-4H3.
What are the key properties of tert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate?
tert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate is sourced from PubChem (CID 58016074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).