1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid

C23H22ClN3O4S — CID 2435981

IUPAC1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)N2CCC(C(=O)O)CC2)nc2ccccc2c1=O
InChIInChI=1S/C23H22ClN3O4S/c1-14-17(24)6-4-8-19(14)27-21(29)16-5-2-3-7-18(16)25-23(27)32-13-20(28)26-11-9-15(10-12-26)22(30)31/h2-8,15H,9-13H2,1H3,(H,30,31)
InChIKeyMUVUNLBXKGMUMK-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.76
Rot. Bonds5

About 1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid

1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid (PubChem CID 2435981) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is 1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid
PubChem CID2435981
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCc1c(Cl)cccc1-n1c(SCC(=O)N2CCC(C(=O)O)CC2)nc2ccccc2c1=O
InChIInChI=1S/C23H22ClN3O4S/c1-14-17(24)6-4-8-19(14)27-21(29)16-5-2-3-7-18(16)25-23(27)32-13-20(28)26-11-9-15(10-12-26)22(30)31/h2-8,15H,9-13H2,1H3,(H,30,31)
InChIKeyMUVUNLBXKGMUMK-UHFFFAOYSA-N
XLogP3.76
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dimethylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1166489
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
3-(2-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2595792
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 41355483
3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
CID 7853586
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 16532701
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 23994674
N-butyl-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8911153
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16532634
3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2645983
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 4268068
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 23995737

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid (CID 2435981) is 1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid is Cc1c(Cl)cccc1-n1c(SCC(=O)N2CCC(C(=O)O)CC2)nc2ccccc2c1=O.
What is the InChIKey of 1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid?
The InChIKey is MUVUNLBXKGMUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-14-17(24)6-4-8-19(14)27-21(29)16-5-2-3-7-18(16)25-23(27)32-13-20(28)26-11-9-15(10-12-26)22(30)31/h2-8,15H,9-13H2,1H3,(H,30,31).
What are the key properties of 1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid?
1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid has a molecular weight of 471.97 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 2435981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).