7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one

C23H26N2O6S — CID 148650979

IUPAC7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one
SMILESCCOc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)CO)S(C)(=O)=O)cnc3c2)cc1
InChIInChI=1S/C23H26N2O6S/c1-4-31-18-8-5-16(6-9-18)17-7-10-19-20(13-17)24-15-25(22(19)28)12-11-23(2,21(27)14-26)32(3,29)30/h5-10,13,15,26H,4,11-12,14H2,1-3H3/t23-/m1/s1
InChIKeyNLXHTYXMIUYONA-HSZRJFAPSA-N
MW458.54 g/mol
LogP2.22
Rot. Bonds9

About 7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one

7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one (PubChem CID 148650979) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one.

Molecular Properties

Compound Name7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one
PubChem CID148650979
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one
SMILESCCOc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)CO)S(C)(=O)=O)cnc3c2)cc1
InChIInChI=1S/C23H26N2O6S/c1-4-31-18-8-5-16(6-9-18)17-7-10-19-20(13-17)24-15-25(22(19)28)12-11-23(2,21(27)14-26)32(3,29)30/h5-10,13,15,26H,4,11-12,14H2,1-3H3/t23-/m1/s1
InChIKeyNLXHTYXMIUYONA-HSZRJFAPSA-N
XLogP2.22
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate
CID 140814384
3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one
CID 160862881
(2R)-N-hydroxy-2-methyl-4-[7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-2-methylsulfonylbutanamide
CID 129217577
(2R)-4-[7-[4-(difluoromethyl)phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 159519288
6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
CID 159304961
N-hydroxy-4-[7-[2-[4-(hydroxymethyl)phenyl]ethynyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118513559
N-hydroxy-2-methyl-2-methylsulfonyl-4-[7-[4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]butanamide
CID 118513641
(2R)-4-[7-(2-fluoro-4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 158972925
(2S)-4-[5-fluoro-7-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 157184889
6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
CID 149134126
(2S)-4-[7-[4-[[cyclopropyl(methyl)amino]methyl]-3-fluorophenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 160620475
4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 155129137

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one?
The IUPAC name of 7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one (CID 148650979) is 7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one.
What is the SMILES notation for 7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one?
The canonical SMILES for 7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one is CCOc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)CO)S(C)(=O)=O)cnc3c2)cc1.
What is the InChIKey of 7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one?
The InChIKey is NLXHTYXMIUYONA-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-4-31-18-8-5-16(6-9-18)17-7-10-19-20(13-17)24-15-25(22(19)28)12-11-23(2,21(27)14-26)32(3,29)30/h5-10,13,15,26H,4,11-12,14H2,1-3H3/t23-/m1/s1.
What are the key properties of 7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one?
7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one has a molecular weight of 458.54 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one is sourced from PubChem (CID 148650979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).