methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate

C23H23N3O3S — CID 112778275

IUPACmethyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCCCCC#N)nc2c1
InChIInChI=1S/C23H23N3O3S/c1-29-22(28)18-10-11-19-20(16-18)25-23(30-15-7-3-6-13-24)26(21(19)27)14-12-17-8-4-2-5-9-17/h2,4-5,8-11,16H,3,6-7,12,14-15H2,1H3
InChIKeyARUPZDJXCKLPJX-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.21
Rot. Bonds9

About methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate

methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate (PubChem CID 112778275) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
PubChem CID112778275
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Namemethyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCCCCC#N)nc2c1
InChIInChI=1S/C23H23N3O3S/c1-29-22(28)18-10-11-19-20(16-18)25-23(30-15-7-3-6-13-24)26(21(19)27)14-12-17-8-4-2-5-9-17/h2,4-5,8-11,16H,3,6-7,12,14-15H2,1H3
InChIKeyARUPZDJXCKLPJX-UHFFFAOYSA-N
XLogP4.21
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate
CID 7953789
methyl 2-(4-cyanobutylsulfanyl)-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 112785407
methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 2575199
methyl 2-(2-cyanoethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849143
methyl 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 55312351
methyl 4-oxo-3-(2-phenylethyl)-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 53200341
methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
CID 7644803
methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 55883318
5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112775432
2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile
CID 15997017
5-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylpentanenitrile
CID 112777897

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate?
The IUPAC name of methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate (CID 112778275) is methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCCCCC#N)nc2c1.
What is the InChIKey of methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate?
The InChIKey is ARUPZDJXCKLPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-29-22(28)18-10-11-19-20(16-18)25-23(30-15-7-3-6-13-24)26(21(19)27)14-12-17-8-4-2-5-9-17/h2,4-5,8-11,16H,3,6-7,12,14-15H2,1H3.
What are the key properties of methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate?
methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate is sourced from PubChem (CID 112778275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).