4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile

C21H20ClN3OS — CID 7804647

IUPAC4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile
SMILESCC(C)c1ccccc1-n1c(SCCCC#N)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H20ClN3OS/c1-14(2)16-7-3-4-8-19(16)25-20(26)17-10-9-15(22)13-18(17)24-21(25)27-12-6-5-11-23/h3-4,7-10,13-14H,5-6,12H2,1-2H3
InChIKeyHMRZXAMYRAICOU-UHFFFAOYSA-N
MW397.93 g/mol
LogP5.56
Rot. Bonds6

About 4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile

4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile (PubChem CID 7804647) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is 4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile.

Molecular Properties

Compound Name4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile
PubChem CID7804647
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile
SMILESCC(C)c1ccccc1-n1c(SCCCC#N)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H20ClN3OS/c1-14(2)16-7-3-4-8-19(16)25-20(26)17-10-9-15(22)13-18(17)24-21(25)27-12-6-5-11-23/h3-4,7-10,13-14H,5-6,12H2,1-2H3
InChIKeyHMRZXAMYRAICOU-UHFFFAOYSA-N
XLogP5.56
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.93
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 7804645
2-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)acetamide
CID 41114193
5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile
CID 112777897
4-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylbutanenitrile
CID 4783005
5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112775432
4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 9329481
5-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112779640
5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 2561551
N-(3-chlorophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23931253
2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 7503627
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 23741013
4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 7437989

Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile?
The IUPAC name of 4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile (CID 7804647) is 4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile.
What is the SMILES notation for 4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile?
The canonical SMILES for 4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile is CC(C)c1ccccc1-n1c(SCCCC#N)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile?
The InChIKey is HMRZXAMYRAICOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-14(2)16-7-3-4-8-19(16)25-20(26)17-10-9-15(22)13-18(17)24-21(25)27-12-6-5-11-23/h3-4,7-10,13-14H,5-6,12H2,1-2H3.
What are the key properties of 4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile?
4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile has a molecular weight of 397.93 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylbutanenitrile is sourced from PubChem (CID 7804647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).