N-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide

C19H16ClF2N3O2S — CID 51132997

IUPACN-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
SMILESCc1cccc2c(=O)n(CCC(=O)Nc3cccc(Cl)c3SC(F)F)cnc12
InChIInChI=1S/C19H16ClF2N3O2S/c1-11-4-2-5-12-16(11)23-10-25(18(12)27)9-8-15(26)24-14-7-3-6-13(20)17(14)28-19(21)22/h2-7,10,19H,8-9H2,1H3,(H,24,26)
InChIKeyODAGBUBORQNUKT-UHFFFAOYSA-N
MW423.87 g/mol
LogP4.70
Rot. Bonds6

About N-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide

N-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide (PubChem CID 51132997) has the molecular formula C19H16ClF2N3O2S and a molecular weight of 423.87 g/mol. Its IUPAC name is N-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
PubChem CID51132997
Molecular FormulaC19H16ClF2N3O2S
Molecular Weight423.87 g/mol
Exact Mass423.06
IUPAC NameN-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
SMILESCc1cccc2c(=O)n(CCC(=O)Nc3cccc(Cl)c3SC(F)F)cnc12
InChIInChI=1S/C19H16ClF2N3O2S/c1-11-4-2-5-12-16(11)23-10-25(18(12)27)9-8-15(26)24-14-7-3-6-13(20)17(14)28-19(21)22/h2-7,10,19H,8-9H2,1H3,(H,24,26)
InChIKeyODAGBUBORQNUKT-UHFFFAOYSA-N
XLogP4.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dichlorophenyl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 27147913
N-(3-chloro-2-fluorophenyl)-4-(8-methyl-4-oxoquinazolin-3-yl)butanamide
CID 35860309
4-chloro-3-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]-N-propan-2-ylbenzamide
CID 60532069
N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
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N-(5-acetamido-2-methylphenyl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 46463322
2-methyl-N-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl]propanamide
CID 27146491
N-(2-chlorophenyl)-2-[4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]piperazin-1-yl]acetamide
CID 34408005
N-[2-(2,3-dihydroindol-1-yl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 43066804
N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 60524613
N-(2-fluoro-5-nitrophenyl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 55462318
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 42947647
N,N-diethyl-4-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide?
The IUPAC name of N-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide (CID 51132997) is N-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide.
What is the SMILES notation for N-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide?
The canonical SMILES for N-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide is Cc1cccc2c(=O)n(CCC(=O)Nc3cccc(Cl)c3SC(F)F)cnc12.
What is the InChIKey of N-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide?
The InChIKey is ODAGBUBORQNUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O2S/c1-11-4-2-5-12-16(11)23-10-25(18(12)27)9-8-15(26)24-14-7-3-6-13(20)17(14)28-19(21)22/h2-7,10,19H,8-9H2,1H3,(H,24,26).
What are the key properties of N-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide?
N-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide has a molecular weight of 423.87 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(difluoromethylsulfanyl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide is sourced from PubChem (CID 51132997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).