methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate

C23H21N3O3S — CID 43812149

IUPACmethyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(C(C)C)cc3cc2C#N)cc1
InChIInChI=1S/C23H21N3O3S/c1-14(2)16-6-9-20-17(10-16)11-18(12-24)22(26-20)30-13-21(27)25-19-7-4-15(5-8-19)23(28)29-3/h4-11,14H,13H2,1-3H3,(H,25,27)
InChIKeyQGPQYYATWUYAKT-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.75
Rot. Bonds6

About methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate

methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 43812149) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID43812149
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Namemethyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(C(C)C)cc3cc2C#N)cc1
InChIInChI=1S/C23H21N3O3S/c1-14(2)16-6-9-20-17(10-16)11-18(12-24)22(26-20)30-13-21(27)25-19-7-4-15(5-8-19)23(28)29-3/h4-11,14H,13H2,1-3H3,(H,25,27)
InChIKeyQGPQYYATWUYAKT-UHFFFAOYSA-N
XLogP4.75
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 43812159
methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995960
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812140
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 3207601
methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207602
methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1151265
N-[(2R)-butan-2-yl]-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide
CID 7383493
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 43812155
N-(2-chlorophenyl)-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide
CID 43812152
N-(4-acetylphenyl)-2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetamide
CID 3207542
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 43811410
ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207603

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate (CID 43812149) is methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc3ccc(C(C)C)cc3cc2C#N)cc1.
What is the InChIKey of methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is QGPQYYATWUYAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14(2)16-6-9-20-17(10-16)11-18(12-24)22(26-20)30-13-21(27)25-19-7-4-15(5-8-19)23(28)29-3/h4-11,14H,13H2,1-3H3,(H,25,27).
What are the key properties of methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 419.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 43812149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).