N-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide

C20H18Cl2FN3O2S — CID 16510347

IUPACN-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
SMILESCCCn1c(SC(C)C(=O)Nc2ccc(F)cc2Cl)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H18Cl2FN3O2S/c1-3-8-26-19(28)14-6-4-12(21)9-17(14)25-20(26)29-11(2)18(27)24-16-7-5-13(23)10-15(16)22/h4-7,9-11H,3,8H2,1-2H3,(H,24,27)
InChIKeyRBPUYHXGMPEGRU-UHFFFAOYSA-N
MW454.35 g/mol
LogP5.37
Rot. Bonds6

About N-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide

N-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 16510347) has the molecular formula C20H18Cl2FN3O2S and a molecular weight of 454.35 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
PubChem CID16510347
Molecular FormulaC20H18Cl2FN3O2S
Molecular Weight454.35 g/mol
Exact Mass453.05
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
SMILESCCCn1c(SC(C)C(=O)Nc2ccc(F)cc2Cl)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H18Cl2FN3O2S/c1-3-8-26-19(28)14-6-4-12(21)9-17(14)25-20(26)29-11(2)18(27)24-16-7-5-13(23)10-15(16)22/h4-7,9-11H,3,8H2,1-2H3,(H,24,27)
InChIKeyRBPUYHXGMPEGRU-UHFFFAOYSA-N
XLogP5.37
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 46618069
(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 41052877
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide
CID 43014777
N-(2,3-dichlorophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 16535583
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622053
7-chloro-2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 7359679
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,6-difluorophenyl)propanamide
CID 46623475
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 43024010
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 46623354
(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 2488390
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
CID 46811396
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 24593532

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide (CID 16510347) is N-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide is CCCn1c(SC(C)C(=O)Nc2ccc(F)cc2Cl)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is RBPUYHXGMPEGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O2S/c1-3-8-26-19(28)14-6-4-12(21)9-17(14)25-20(26)29-11(2)18(27)24-16-7-5-13(23)10-15(16)22/h4-7,9-11H,3,8H2,1-2H3,(H,24,27).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide?
N-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 454.35 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 16510347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).