2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide

C22H22FN3O3S — CID 42890626

IUPAC2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)NCC1CCCO1
InChIInChI=1S/C22H22FN3O3S/c1-14(20(27)24-13-15-7-6-12-29-15)30-22-25-18-10-4-2-8-16(18)21(28)26(22)19-11-5-3-9-17(19)23/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H,24,27)
InChIKeyJAFPYRGOZGVKTK-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.30
Rot. Bonds6

About 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide

2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 42890626) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
PubChem CID42890626
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)NCC1CCCO1
InChIInChI=1S/C22H22FN3O3S/c1-14(20(27)24-13-15-7-6-12-29-15)30-22-25-18-10-4-2-8-16(18)21(28)26(22)19-11-5-3-9-17(19)23/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H,24,27)
InChIKeyJAFPYRGOZGVKTK-UHFFFAOYSA-N
XLogP3.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51968063
N-(cyclohexylmethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42973964
N-(2,6-difluorophenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
CID 55420856
N-(3-ethoxypropyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55526065
(2S)-N-benzyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 7869068
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4813958
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2087753
N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55416975
N-(oxolan-2-ylmethyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135544785
(2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 2650528
(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930270
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235119

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide (CID 42890626) is 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide is CC(Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)NCC1CCCO1.
What is the InChIKey of 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is JAFPYRGOZGVKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-14(20(27)24-13-15-7-6-12-29-15)30-22-25-18-10-4-2-8-16(18)21(28)26(22)19-11-5-3-9-17(19)23/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H,24,27).
What are the key properties of 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 427.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 42890626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).