N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide

C19H15FN4O2S — CID 135447480

IUPACN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESN#CCCN(C(=O)CSc1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C19H15FN4O2S/c20-13-6-8-14(9-7-13)24(11-3-10-21)17(25)12-27-19-22-16-5-2-1-4-15(16)18(26)23-19/h1-2,4-9H,3,11-12H2,(H,22,23,26)
InChIKeyHNLZAVISJKZMGT-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.10
Rot. Bonds6

About N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide (PubChem CID 135447480) has the molecular formula C19H15FN4O2S and a molecular weight of 382.42 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
PubChem CID135447480
Molecular FormulaC19H15FN4O2S
Molecular Weight382.42 g/mol
Exact Mass382.09
IUPAC NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESN#CCCN(C(=O)CSc1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C19H15FN4O2S/c20-13-6-8-14(9-7-13)24(11-3-10-21)17(25)12-27-19-22-16-5-2-1-4-15(16)18(26)23-19/h1-2,4-9H,3,11-12H2,(H,22,23,26)
InChIKeyHNLZAVISJKZMGT-UHFFFAOYSA-N
XLogP3.10
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one
CID 25229546
2-((2-piperidin-1-ylethyl)thio)quinazolin-4(3H)-one
CID 135520446
3(4H)-Quinazolineacetamide, 4-oxo-N-phenyl-
CID 742756
2-Benzylsulfanyl-3-phenylquinazolin-4-one
CID 806148
Bis-quinazolinone 5
CID 145996538
N-cyclohexyl-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135408823
3-(2-fluorophenyl)quinazolin-4(3H)-one
CID 613587
4(3H)-Quinazolinone, 2-(ethylthio)-3-phenyl-
CID 63761
4(3H)-Quinazolinone, 2-methylthio-3-phenyl-
CID 64035
2-(4-Oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 680931
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776
3-[(3-Methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile
CID 895085

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide (CID 135447480) is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide is N#CCCN(C(=O)CSc1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The InChIKey is HNLZAVISJKZMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O2S/c20-13-6-8-14(9-7-13)24(11-3-10-21)17(25)12-27-19-22-16-5-2-1-4-15(16)18(26)23-19/h1-2,4-9H,3,11-12H2,(H,22,23,26).
What are the key properties of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide has a molecular weight of 382.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135447480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).