3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide

C27H26N4O3S — CID 27904652

IUPAC3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)c(C)c2)c1
InChIInChI=1S/C27H26N4O3S/c1-4-28-25(33)19-8-7-9-20(15-19)29-24(32)16-35-27-30-23-11-6-5-10-22(23)26(34)31(27)21-13-12-17(2)18(3)14-21/h5-15H,4,16H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyAXSJTSUPKQQVQQ-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.48
Rot. Bonds7

About 3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide

3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide (PubChem CID 27904652) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide
PubChem CID27904652
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)c(C)c2)c1
InChIInChI=1S/C27H26N4O3S/c1-4-28-25(33)19-8-7-9-20(15-19)29-24(32)16-35-27-30-23-11-6-5-10-22(23)26(34)31(27)21-13-12-17(2)18(3)14-21/h5-15H,4,16H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyAXSJTSUPKQQVQQ-UHFFFAOYSA-N
XLogP4.48
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
N-(3-cyanophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531997
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 16532001
3-[[2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide
CID 27904690
N-ethyl-3-[[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetyl]amino]benzamide
CID 27971771
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 16532042
N-(2,6-diethylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532004
N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 16531890
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2468053
N-(3,4-dimethylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23964945
N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531900
N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 46668571

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide?
The IUPAC name of 3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide (CID 27904652) is 3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide.
What is the SMILES notation for 3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide?
The canonical SMILES for 3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide is CCNC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)c(C)c2)c1.
What is the InChIKey of 3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide?
The InChIKey is AXSJTSUPKQQVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-4-28-25(33)19-8-7-9-20(15-19)29-24(32)16-35-27-30-23-11-6-5-10-22(23)26(34)31(27)21-13-12-17(2)18(3)14-21/h5-15H,4,16H2,1-3H3,(H,28,33)(H,29,32).
What are the key properties of 3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide?
3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide has a molecular weight of 486.60 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide is sourced from PubChem (CID 27904652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).