2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide

C21H22ClN3O2S — CID 7804645

IUPAC2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
SMILESCC(C)c1ccccc1-n1c(SCC(=O)N(C)C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H22ClN3O2S/c1-13(2)15-7-5-6-8-18(15)25-20(27)16-10-9-14(22)11-17(16)23-21(25)28-12-19(26)24(3)4/h5-11,13H,12H2,1-4H3
InChIKeyFWDZSYKUSNXXHC-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.34
Rot. Bonds5

About 2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide

2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide (PubChem CID 7804645) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
PubChem CID7804645
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
SMILESCC(C)c1ccccc1-n1c(SCC(=O)N(C)C)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H22ClN3O2S/c1-13(2)15-7-5-6-8-18(15)25-20(27)16-10-9-14(22)11-17(16)23-21(25)28-12-19(26)24(3)4/h5-11,13H,12H2,1-4H3
InChIKeyFWDZSYKUSNXXHC-UHFFFAOYSA-N
XLogP4.34
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)acetamide
CID 41114193
4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile
CID 7804647
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 3908699
N-(3-chlorophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23931253
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 23741013
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802
N-(3,4-dichlorophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23855223
2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 5199700
2-[7-chloro-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 43023924
N,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 31655037
2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 7503627
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 23960255

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide?
The IUPAC name of 2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide (CID 7804645) is 2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide?
The canonical SMILES for 2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide is CC(C)c1ccccc1-n1c(SCC(=O)N(C)C)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide?
The InChIKey is FWDZSYKUSNXXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-13(2)15-7-5-6-8-18(15)25-20(27)16-10-9-14(22)11-17(16)23-21(25)28-12-19(26)24(3)4/h5-11,13H,12H2,1-4H3.
What are the key properties of 2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide?
2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide has a molecular weight of 415.95 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide is sourced from PubChem (CID 7804645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).