2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

C19H13F3N4O2S — CID 46664767

IUPAC2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#Cc1ccc(-n2c(SCC(=O)NCC(F)(F)F)nc3ccccc3c2=O)cc1
InChIInChI=1S/C19H13F3N4O2S/c20-19(21,22)11-24-16(27)10-29-18-25-15-4-2-1-3-14(15)17(28)26(18)13-7-5-12(9-23)6-8-13/h1-8H,10-11H2,(H,24,27)
InChIKeyNMBWLMOJNVOJFI-UHFFFAOYSA-N
MW418.40 g/mol
LogP3.03
Rot. Bonds5

About 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 46664767) has the molecular formula C19H13F3N4O2S and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID46664767
Molecular FormulaC19H13F3N4O2S
Molecular Weight418.40 g/mol
Exact Mass418.07
IUPAC Name2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#Cc1ccc(-n2c(SCC(=O)NCC(F)(F)F)nc3ccccc3c2=O)cc1
InChIInChI=1S/C19H13F3N4O2S/c20-19(21,22)11-24-16(27)10-29-18-25-15-4-2-1-3-14(15)17(28)26(18)13-7-5-12(9-23)6-8-13/h1-8H,10-11H2,(H,24,27)
InChIKeyNMBWLMOJNVOJFI-UHFFFAOYSA-N
XLogP3.03
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Related Compounds

2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 51283542
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 24562805
2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 5040370
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16576594
2-(4-oxo-3-phenylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 38834993
N-[2-(cyanomethylsulfanyl)phenyl]-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46664694
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-naphthalen-1-ylethyl)acetamide
CID 24562815
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]acetic acid
CID 3480779
N-(4-cyanophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532541
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
N-benzyl-N-tert-butyl-2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 55466922

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 46664767) is 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is N#Cc1ccc(-n2c(SCC(=O)NCC(F)(F)F)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is NMBWLMOJNVOJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2S/c20-19(21,22)11-24-16(27)10-29-18-25-15-4-2-1-3-14(15)17(28)26(18)13-7-5-12(9-23)6-8-13/h1-8H,10-11H2,(H,24,27).
What are the key properties of 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 418.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 46664767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).