2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide

C22H21ClN4O2S — CID 40930213

IUPAC2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide
SMILESCC(C)Cn1c(SCC(=O)N(CC#N)c2ccccc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C22H21ClN4O2S/c1-15(2)13-27-21(29)18-12-16(23)8-9-19(18)25-22(27)30-14-20(28)26(11-10-24)17-6-4-3-5-7-17/h3-9,12,15H,11,13-14H2,1-2H3
InChIKeyHYXAJJUZRZYRLX-UHFFFAOYSA-N
MW440.96 g/mol
LogP4.35
Rot. Bonds7

About 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide

2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide (PubChem CID 40930213) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide.

Molecular Properties

Compound Name2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide
PubChem CID40930213
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide
SMILESCC(C)Cn1c(SCC(=O)N(CC#N)c2ccccc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C22H21ClN4O2S/c1-15(2)13-27-21(29)18-12-16(23)8-9-19(18)25-22(27)30-14-20(28)26(11-10-24)17-6-4-3-5-7-17/h3-9,12,15H,11,13-14H2,1-2H3
InChIKeyHYXAJJUZRZYRLX-UHFFFAOYSA-N
XLogP4.35
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 16510043
(2S)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 40847488
6-chloro-2-ethylsulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 112776292
N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide
CID 29432257
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16509998
6-chloro-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 7355928
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide
CID 4819433
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7691725
6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 7630617
N-butyl-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7691661
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylacetamide
CID 7738199
N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide
CID 51318624

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide?
The IUPAC name of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide (CID 40930213) is 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide.
What is the SMILES notation for 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide?
The canonical SMILES for 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide is CC(C)Cn1c(SCC(=O)N(CC#N)c2ccccc2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide?
The InChIKey is HYXAJJUZRZYRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-15(2)13-27-21(29)18-12-16(23)8-9-19(18)25-22(27)30-14-20(28)26(11-10-24)17-6-4-3-5-7-17/h3-9,12,15H,11,13-14H2,1-2H3.
What are the key properties of 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide?
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide has a molecular weight of 440.96 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide is sourced from PubChem (CID 40930213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).