methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate

C20H25N3O4S — CID 8736897

IUPACmethyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate
SMILESCOC(=O)CCCCCn1c(SCC(=O)NC2CC2)nc2ccccc2c1=O
InChIInChI=1S/C20H25N3O4S/c1-27-18(25)9-3-2-6-12-23-19(26)15-7-4-5-8-16(15)22-20(23)28-13-17(24)21-14-10-11-14/h4-5,7-8,14H,2-3,6,9-13H2,1H3,(H,21,24)
InChIKeyWJONSNBMJUGEDF-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.50
Rot. Bonds10

About methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate

methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate (PubChem CID 8736897) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate
PubChem CID8736897
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Namemethyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate
SMILESCOC(=O)CCCCCn1c(SCC(=O)NC2CC2)nc2ccccc2c1=O
InChIInChI=1S/C20H25N3O4S/c1-27-18(25)9-3-2-6-12-23-19(26)15-7-4-5-8-16(15)22-20(23)28-13-17(24)21-14-10-11-14/h4-5,7-8,14H,2-3,6,9-13H2,1H3,(H,21,24)
InChIKeyWJONSNBMJUGEDF-UHFFFAOYSA-N
XLogP2.50
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

N-cycloheptyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4822867
6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 45353177
methyl 2-[2-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868996
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696328
methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 11934463
methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 19587729
methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
CID 9066302
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11920225
methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
CID 7644803
2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 46370309
N-cyclopropyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588477

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate?
The IUPAC name of methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate (CID 8736897) is methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate.
What is the SMILES notation for methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate?
The canonical SMILES for methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate is COC(=O)CCCCCn1c(SCC(=O)NC2CC2)nc2ccccc2c1=O.
What is the InChIKey of methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate?
The InChIKey is WJONSNBMJUGEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-27-18(25)9-3-2-6-12-23-19(26)15-7-4-5-8-16(15)22-20(23)28-13-17(24)21-14-10-11-14/h4-5,7-8,14H,2-3,6,9-13H2,1H3,(H,21,24).
What are the key properties of methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate?
methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate has a molecular weight of 403.50 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate is sourced from PubChem (CID 8736897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).