dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate

C27H23N3O6S — CID 2375705

IUPACdimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)c1
InChIInChI=1S/C27H23N3O6S/c1-16-8-4-7-11-22(16)30-24(32)18-9-5-6-10-20(18)29-27(30)37-15-23(31)28-21-14-17(25(33)35-2)12-13-19(21)26(34)36-3/h4-14H,15H2,1-3H3,(H,28,31)
InChIKeyUCALHKABCXYBGS-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.00
Rot. Bonds7

About dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 2375705) has the molecular formula C27H23N3O6S and a molecular weight of 517.56 g/mol. Its IUPAC name is dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID2375705
Molecular FormulaC27H23N3O6S
Molecular Weight517.56 g/mol
Exact Mass517.13
IUPAC Namedimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)c1
InChIInChI=1S/C27H23N3O6S/c1-16-8-4-7-11-22(16)30-24(32)18-9-5-6-10-20(18)29-27(30)37-15-23(31)28-21-14-17(25(33)35-2)12-13-19(21)26(34)36-3/h4-14H,15H2,1-3H3,(H,28,31)
InChIKeyUCALHKABCXYBGS-UHFFFAOYSA-N
XLogP4.00
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 2461075
ethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 4803835
methyl 2-[[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 2961773
N-(2,6-dichlorophenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23961826
N-(2-methoxyethyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588347
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1155436
N-(2-bromophenyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2565250
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736774
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135625924
N-cyclopropyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588477
N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1417921

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate (CID 2375705) is dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)c1.
What is the InChIKey of dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is UCALHKABCXYBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6S/c1-16-8-4-7-11-22(16)30-24(32)18-9-5-6-10-20(18)29-27(30)37-15-23(31)28-21-14-17(25(33)35-2)12-13-19(21)26(34)36-3/h4-14H,15H2,1-3H3,(H,28,31).
What are the key properties of dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 517.56 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2375705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).