propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate

C23H24N2O3S — CID 39757955

IUPACpropan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCc1cc(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nc2c(C)cccc12
InChIInChI=1S/C23H24N2O3S/c1-14(2)28-23(27)17-8-6-9-18(12-17)24-20(26)13-29-21-11-16(4)19-10-5-7-15(3)22(19)25-21/h5-12,14H,13H2,1-4H3,(H,24,26)
InChIKeyCSBCNRWNGMQIPD-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.15
Rot. Bonds6

About propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate

propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 39757955) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID39757955
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Namepropan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCc1cc(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nc2c(C)cccc12
InChIInChI=1S/C23H24N2O3S/c1-14(2)28-23(27)17-8-6-9-18(12-17)24-20(26)13-29-21-11-16(4)19-10-5-7-15(3)22(19)25-21/h5-12,14H,13H2,1-4H3,(H,24,26)
InChIKeyCSBCNRWNGMQIPD-UHFFFAOYSA-N
XLogP5.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

propan-2-yl 3-[[2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 46302834
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 39757967
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 7363718
2-(8-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 46302853
propan-2-yl 3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 601320
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 40529800
2-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]-N-(4-fluorophenyl)acetamide
CID 7743687
(2R)-N-(3-acetylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 7363698
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4,8-dimethylquinolin-2-yl)sulfanylacetamide
CID 7363691
2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid
CID 686722
propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 19060590
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 22695400

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate (CID 39757955) is propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate is Cc1cc(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nc2c(C)cccc12.
What is the InChIKey of propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is CSBCNRWNGMQIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-14(2)28-23(27)17-8-6-9-18(12-17)24-20(26)13-29-21-11-16(4)19-10-5-7-15(3)22(19)25-21/h5-12,14H,13H2,1-4H3,(H,24,26).
What are the key properties of propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 408.52 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 39757955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).