methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate

C21H22N2O3S — CID 7644803

IUPACmethyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(SCCCc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N2O3S/c1-26-19(24)13-14-23-20(25)17-11-5-6-12-18(17)22-21(23)27-15-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12H,7,10,13-15H2,1H3
InChIKeyMXUYNODAMFCZGC-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.68
Rot. Bonds8

About methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate

methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate (PubChem CID 7644803) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
PubChem CID7644803
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Namemethyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(SCCCc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N2O3S/c1-26-19(24)13-14-23-20(25)17-11-5-6-12-18(17)22-21(23)27-15-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12H,7,10,13-15H2,1H3
InChIKeyMXUYNODAMFCZGC-UHFFFAOYSA-N
XLogP3.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
CID 9066302
3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7855351
methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
CID 9066377
methyl 3-[4-oxo-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylquinazolin-3-yl]propanoate
CID 9066349
methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644775
methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 8677249
methyl 3-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644654
3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one
CID 112776674
methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate
CID 8736897
methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 9066337
methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 18776453

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate?
The IUPAC name of methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate (CID 7644803) is methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate?
The canonical SMILES for methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate is COC(=O)CCn1c(SCCCc2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate?
The InChIKey is MXUYNODAMFCZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-26-19(24)13-14-23-20(25)17-11-5-6-12-18(17)22-21(23)27-15-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12H,7,10,13-15H2,1H3.
What are the key properties of methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate?
methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate has a molecular weight of 382.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate is sourced from PubChem (CID 7644803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).