(Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile

C20H15FN4O2S — CID 98410966

IUPAC(Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(\C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H15FN4O2S/c1-12(23)16(10-22)18(26)11-28-20-24-17-5-3-2-4-15(17)19(27)25(20)14-8-6-13(21)7-9-14/h2-9H,11,23H2,1H3/b16-12-
InChIKeyROPMQKFLKZWCIV-VBKFSLOCSA-N
MW394.43 g/mol
LogP2.94
Rot. Bonds5

About (Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile

(Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile (PubChem CID 98410966) has the molecular formula C20H15FN4O2S and a molecular weight of 394.43 g/mol. Its IUPAC name is (Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
PubChem CID98410966
Molecular FormulaC20H15FN4O2S
Molecular Weight394.43 g/mol
Exact Mass394.09
IUPAC Name(Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(\C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H15FN4O2S/c1-12(23)16(10-22)18(26)11-28-20-24-17-5-3-2-4-15(17)19(27)25(20)14-8-6-13(21)7-9-14/h2-9H,11,23H2,1H3/b16-12-
InChIKeyROPMQKFLKZWCIV-VBKFSLOCSA-N
XLogP2.94
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 3577550
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
(Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 6256075
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-propan-2-ylphenyl)quinazolin-4-one
CID 2360521
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide
CID 42743909
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
N-(2,6-diethylphenyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23913419

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile (CID 98410966) is (Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile is C/C(N)=C(\C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of (Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?
The InChIKey is ROPMQKFLKZWCIV-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H15FN4O2S/c1-12(23)16(10-22)18(26)11-28-20-24-17-5-3-2-4-15(17)19(27)25(20)14-8-6-13(21)7-9-14/h2-9H,11,23H2,1H3/b16-12-.
What are the key properties of (Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?
(Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile has a molecular weight of 394.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile is sourced from PubChem (CID 98410966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).