methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate

C24H27N3O5S — CID 2489407

IUPACmethyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C24H27N3O5S/c1-16(2)32-14-8-13-27-22(29)17-9-4-6-11-19(17)26-24(27)33-15-21(28)25-20-12-7-5-10-18(20)23(30)31-3/h4-7,9-12,16H,8,13-15H2,1-3H3,(H,25,28)
InChIKeyIQSQEVNVTODXEC-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.73
Rot. Bonds10

About methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate

methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 2489407) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID2489407
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Namemethyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C24H27N3O5S/c1-16(2)32-14-8-13-27-22(29)17-9-4-6-11-19(17)26-24(27)33-15-21(28)25-20-12-7-5-10-18(20)23(30)31-3/h4-7,9-12,16H,8,13-15H2,1-3H3,(H,25,28)
InChIKeyIQSQEVNVTODXEC-UHFFFAOYSA-N
XLogP3.73
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

N-(2-ethylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 42156570
N-(3-acetylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510533
N-(2-acetylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40608287
N-[1-(2-methoxyphenyl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 55366079
methyl 2-[[2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925233
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510467
N-[(3-methoxyphenyl)methyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510470
N-(4-morpholin-4-ylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 29330541
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
2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 42156695
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 2610706
N-[(1R,2R)-2-methylcyclohexyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 7738221

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate (CID 2489407) is methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCOC(C)C.
What is the InChIKey of methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is IQSQEVNVTODXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-16(2)32-14-8-13-27-22(29)17-9-4-6-11-19(17)26-24(27)33-15-21(28)25-20-12-7-5-10-18(20)23(30)31-3/h4-7,9-12,16H,8,13-15H2,1-3H3,(H,25,28).
What are the key properties of methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 469.56 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2489407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).