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

C25H26N2O5S — CID 11719664

IUPACtert-butyl 6-(benzenesulfonyl)-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2)nc2c(c1=O)CC(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C25H26N2O5S/c1-25(2,3)32-24(29)27-22(17-10-6-4-7-11-17)26-21-15-14-19(16-20(21)23(27)28)33(30,31)18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3
InChIKeyLDBCERFWYAKLFW-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.02
Rot. Bonds3

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

tert-butyl 6-(benzenesulfonyl)-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate (PubChem CID 11719664) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is tert-butyl 6-(benzenesulfonyl)-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(benzenesulfonyl)-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate
PubChem CID11719664
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Nametert-butyl 6-(benzenesulfonyl)-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2)nc2c(c1=O)CC(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C25H26N2O5S/c1-25(2,3)32-24(29)27-22(17-10-6-4-7-11-17)26-21-15-14-19(16-20(21)23(27)28)33(30,31)18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3
InChIKeyLDBCERFWYAKLFW-UHFFFAOYSA-N
XLogP4.02
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-(benzenesulfonyl)-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
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 6-(benzenesulfonyl)-8-methyl-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate
CID 58016074
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)-2-phenyl-5,6,7,8-tetrahydroquinazolin-4-one
CID 66883453
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(benzenesulfonyl)-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate?
The IUPAC name of tert-butyl 6-(benzenesulfonyl)-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate (CID 11719664) is tert-butyl 6-(benzenesulfonyl)-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(benzenesulfonyl)-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate?
The canonical SMILES for tert-butyl 6-(benzenesulfonyl)-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccccc2)nc2c(c1=O)CC(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of tert-butyl 6-(benzenesulfonyl)-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate?
The InChIKey is LDBCERFWYAKLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-25(2,3)32-24(29)27-22(17-10-6-4-7-11-17)26-21-15-14-19(16-20(21)23(27)28)33(30,31)18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3.
What are the key properties of tert-butyl 6-(benzenesulfonyl)-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate?
tert-butyl 6-(benzenesulfonyl)-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 4.02, 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)-4-oxo-2-phenyl-5,6,7,8-tetrahydroquinazoline-3-carboxylate is sourced from PubChem (CID 11719664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).