N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C20H19ClFN3O2S — CID 3511222

IUPACN-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN3O2S/c1-3-12(2)23-18(26)11-28-20-24-17-7-5-4-6-14(17)19(27)25(20)13-8-9-16(22)15(21)10-13/h4-10,12H,3,11H2,1-2H3,(H,23,26)
InChIKeyZVKIVBORLADYRJ-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.18
Rot. Bonds6

About N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 3511222) has the molecular formula C20H19ClFN3O2S and a molecular weight of 419.91 g/mol. Its IUPAC name is N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID3511222
Molecular FormulaC20H19ClFN3O2S
Molecular Weight419.91 g/mol
Exact Mass419.09
IUPAC NameN-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN3O2S/c1-3-12(2)23-18(26)11-28-20-24-17-7-5-4-6-14(17)19(27)25(20)13-8-9-16(22)15(21)10-13/h4-10,12H,3,11H2,1-2H3,(H,23,26)
InChIKeyZVKIVBORLADYRJ-UHFFFAOYSA-N
XLogP4.18
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5009022
N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696305
2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 5040370
N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734635
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2693503
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 3376172
3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27908748
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 42736247
N-(3-chloro-4-fluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538606
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 3621566
N-[(2R)-butan-2-yl]-2-[3-(6-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40575405
N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98274736

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 3511222) is N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is ZVKIVBORLADYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2S/c1-3-12(2)23-18(26)11-28-20-24-17-7-5-4-6-14(17)19(27)25(20)13-8-9-16(22)15(21)10-13/h4-10,12H,3,11H2,1-2H3,(H,23,26).
What are the key properties of N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 419.91 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3511222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).