N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide

C20H19ClFN3O2S — CID 135848582

IUPACN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C20H19ClFN3O2S/c1-2-9-25(19(26)12-28-15-6-4-14(22)5-7-15)11-18-23-17-10-13(21)3-8-16(17)20(27)24-18/h3-8,10H,2,9,11-12H2,1H3,(H,23,24,27)
InChIKeyBUPLBKDVVZCTQK-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.25
Rot. Bonds7

About N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide

N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide (PubChem CID 135848582) has the molecular formula C20H19ClFN3O2S and a molecular weight of 419.91 g/mol. Its IUPAC name is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide.

Molecular Properties

Compound NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide
PubChem CID135848582
Molecular FormulaC20H19ClFN3O2S
Molecular Weight419.91 g/mol
Exact Mass419.09
IUPAC NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C20H19ClFN3O2S/c1-2-9-25(19(26)12-28-15-6-4-14(22)5-7-15)11-18-23-17-10-13(21)3-8-16(17)20(27)24-18/h3-8,10H,2,9,11-12H2,1H3,(H,23,24,27)
InChIKeyBUPLBKDVVZCTQK-UHFFFAOYSA-N
XLogP4.25
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-naphthalen-2-ylsulfanylacetamide
CID 135579915
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide
CID 135962394
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(methylamino)-N-propylacetamide;hydrochloride
CID 137131264
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-naphthalen-2-yl-N-propylacetamide
CID 135962407
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide
CID 135768693
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-methylphenoxy)-N-propylacetamide
CID 135875163
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-(4-fluorophenyl)propanamide
CID 135888041
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-(4-ethylphenyl)-4-oxo-N-propylbutanamide
CID 135962404
(1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide
CID 137048436
N-benzyl-2-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135738118
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide
CID 135962441
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide
CID 135992669

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide?
The IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide (CID 135848582) is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide.
What is the SMILES notation for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide?
The canonical SMILES for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide is CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CSc1ccc(F)cc1.
What is the InChIKey of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide?
The InChIKey is BUPLBKDVVZCTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2S/c1-2-9-25(19(26)12-28-15-6-4-14(22)5-7-15)11-18-23-17-10-13(21)3-8-16(17)20(27)24-18/h3-8,10H,2,9,11-12H2,1H3,(H,23,24,27).
What are the key properties of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide?
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide has a molecular weight of 419.91 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide is sourced from PubChem (CID 135848582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).