methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate

C20H17N3O3S — CID 7953789

IUPACmethyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCCCC#N)nc2c1
InChIInChI=1S/C20H17N3O3S/c1-26-19(25)14-9-10-16-17(13-14)22-20(27-12-6-5-11-21)23(18(16)24)15-7-3-2-4-8-15/h2-4,7-10,13H,5-6,12H2,1H3
InChIKeyZYAVHFYMNBXJOF-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.57
Rot. Bonds6

About methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate

methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate (PubChem CID 7953789) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate
PubChem CID7953789
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Namemethyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCCCC#N)nc2c1
InChIInChI=1S/C20H17N3O3S/c1-26-19(25)14-9-10-16-17(13-14)22-20(27-12-6-5-11-21)23(18(16)24)15-7-3-2-4-8-15/h2-4,7-10,13H,5-6,12H2,1H3
InChIKeyZYAVHFYMNBXJOF-UHFFFAOYSA-N
XLogP3.57
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.57
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 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 112778275
methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate
CID 2574905
methyl 2-(2-cyanoethylsulfanyl)-3-[(2R)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 7849143
methyl 2-(4-cyanobutylsulfanyl)-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 112785407
methyl 4-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carboxylate
CID 2575065
4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 7437989
methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 3493384
methyl 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxylate
CID 18272288
methyl 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 2673547
methyl 2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 24617665
5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 2561551
methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate
CID 53490168

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate?
The IUPAC name of methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate (CID 7953789) is methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCCCC#N)nc2c1.
What is the InChIKey of methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate?
The InChIKey is ZYAVHFYMNBXJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-26-19(25)14-9-10-16-17(13-14)22-20(27-12-6-5-11-21)23(18(16)24)15-7-3-2-4-8-15/h2-4,7-10,13H,5-6,12H2,1H3.
What are the key properties of methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate?
methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyanopropylsulfanyl)-4-oxo-3-phenylquinazoline-7-carboxylate is sourced from PubChem (CID 7953789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).