methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate

C19H25N3O5S — CID 8540226

IUPACmethyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)NCCCOC(C)C)nc2ccccc2c1=O
InChIInChI=1S/C19H25N3O5S/c1-13(2)27-10-6-9-20-16(23)12-28-19-21-15-8-5-4-7-14(15)18(25)22(19)11-17(24)26-3/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,20,23)
InChIKeyPMPUBECQECGHMV-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.59
Rot. Bonds10

About methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate

methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate (PubChem CID 8540226) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate
PubChem CID8540226
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Namemethyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)NCCCOC(C)C)nc2ccccc2c1=O
InChIInChI=1S/C19H25N3O5S/c1-13(2)27-10-6-9-20-16(23)12-28-19-21-15-8-5-4-7-14(15)18(25)22(19)11-17(24)26-3/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,20,23)
InChIKeyPMPUBECQECGHMV-UHFFFAOYSA-N
XLogP1.59
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868916
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 18201372
methyl 2-[2-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647593
2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 8581839
methyl 2-[2-[2-[[(2R)-1-methoxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647554
methyl 2-[2-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8540149
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779
methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8540181
methyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 9360664
N-[(3-methoxyphenyl)methyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510470
2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 42156695
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 24593536

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate (CID 8540226) is methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate is COC(=O)Cn1c(SCC(=O)NCCCOC(C)C)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate?
The InChIKey is PMPUBECQECGHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-13(2)27-10-6-9-20-16(23)12-28-19-21-15-8-5-4-7-14(15)18(25)22(19)11-17(24)26-3/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,20,23).
What are the key properties of methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate?
methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate has a molecular weight of 407.49 g/mol, XLogP of 1.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-oxo-2-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanylquinazolin-3-yl]acetate is sourced from PubChem (CID 8540226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).