2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide

C23H21ClN4O2S — CID 42980258

IUPAC2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NC3(C#N)CCCC3)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-15-4-7-17(8-5-15)28-21(30)18-9-6-16(24)12-19(18)26-22(28)31-13-20(29)27-23(14-25)10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,27,29)
InChIKeyPRFNRQQLODGYNN-UHFFFAOYSA-N
MW452.97 g/mol
LogP4.39
Rot. Bonds5

About 2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide

2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide (PubChem CID 42980258) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is 2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide
PubChem CID42980258
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC Name2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)NC3(C#N)CCCC3)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-15-4-7-17(8-5-15)28-21(30)18-9-6-16(24)12-19(18)26-22(28)31-13-20(29)27-23(14-25)10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,27,29)
InChIKeyPRFNRQQLODGYNN-UHFFFAOYSA-N
XLogP4.39
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide
CID 4822981
2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)acetamide
CID 31178430
2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-(1-cyanocyclopentyl)acetamide
CID 7428048
N-(1-cyanocyclopentyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41408654
N-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4819488
7-chloro-3-(4-chlorophenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 3500107
N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532258
7-chloro-2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 2086414
2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3471205
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)acetamide
CID 7170122
2-[7-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 8527822
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
CID 55538539

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide?
The IUPAC name of 2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide (CID 42980258) is 2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide.
What is the SMILES notation for 2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide?
The canonical SMILES for 2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide is Cc1ccc(-n2c(SCC(=O)NC3(C#N)CCCC3)nc3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide?
The InChIKey is PRFNRQQLODGYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-15-4-7-17(8-5-15)28-21(30)18-9-6-16(24)12-19(18)26-22(28)31-13-20(29)27-23(14-25)10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,27,29).
What are the key properties of 2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide?
2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide has a molecular weight of 452.97 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide is sourced from PubChem (CID 42980258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).