2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide

C22H23ClFN3O2S — CID 46623419

IUPAC2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(C)Cn1c(SC(C)C(=O)NCc2ccc(F)cc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C22H23ClFN3O2S/c1-13(2)12-27-21(29)18-10-16(23)6-9-19(18)26-22(27)30-14(3)20(28)25-11-15-4-7-17(24)8-5-15/h4-10,13-14H,11-12H2,1-3H3,(H,25,28)
InChIKeyQNVSXHMBDWJQBM-UHFFFAOYSA-N
MW447.96 g/mol
LogP4.64
Rot. Bonds7

About 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide

2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 46623419) has the molecular formula C22H23ClFN3O2S and a molecular weight of 447.96 g/mol. Its IUPAC name is 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID46623419
Molecular FormulaC22H23ClFN3O2S
Molecular Weight447.96 g/mol
Exact Mass447.12
IUPAC Name2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(C)Cn1c(SC(C)C(=O)NCc2ccc(F)cc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C22H23ClFN3O2S/c1-13(2)12-27-21(29)18-10-16(23)6-9-19(18)26-22(27)30-14(3)20(28)25-11-15-4-7-17(24)8-5-15/h4-10,13-14H,11-12H2,1-3H3,(H,25,28)
InChIKeyQNVSXHMBDWJQBM-UHFFFAOYSA-N
XLogP4.64
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 46618238
(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930270
(2S)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930269
(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40930268
(2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8577379
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichloro-2-pyridinyl)propanamide
CID 16592951
N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46646864
6-chloro-2-ethylsulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 112776292
(2S)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 40847488
(2R)-N-carbamoyl-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 7691698
(2R)-N-benzyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674923
(2S)-N-benzyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674922

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide (CID 46623419) is 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide is CC(C)Cn1c(SC(C)C(=O)NCc2ccc(F)cc2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is QNVSXHMBDWJQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2S/c1-13(2)12-27-21(29)18-10-16(23)6-9-19(18)26-22(27)30-14(3)20(28)25-11-15-4-7-17(24)8-5-15/h4-10,13-14H,11-12H2,1-3H3,(H,25,28).
What are the key properties of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide?
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 447.96 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 46623419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).