ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate

C22H25N3O3S — CID 23973268

IUPACethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCSc2nc(CC(C)C)ccc2C#N)cc1
InChIInChI=1S/C22H25N3O3S/c1-4-28-22(27)16-5-8-18(9-6-16)24-20(26)11-12-29-21-17(14-23)7-10-19(25-21)13-15(2)3/h5-10,15H,4,11-13H2,1-3H3,(H,24,26)
InChIKeyQCSIUOWXFUZYJQ-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.45
Rot. Bonds9

About ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate

ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate (PubChem CID 23973268) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
PubChem CID23973268
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Nameethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCSc2nc(CC(C)C)ccc2C#N)cc1
InChIInChI=1S/C22H25N3O3S/c1-4-28-22(27)16-5-8-18(9-6-16)24-20(26)11-12-29-21-17(14-23)7-10-19(25-21)13-15(2)3/h5-10,15H,4,11-13H2,1-3H3,(H,24,26)
InChIKeyQCSIUOWXFUZYJQ-UHFFFAOYSA-N
XLogP4.45
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate with MolForge

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Related Compounds

3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 23804271
ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23833061
3-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
CID 21233167
ethyl 4-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23775192
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 23973238
3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 23889275
N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
CID 23804302
3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25049065
ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995334
N-(3-chlorophenyl)-3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]propanamide
CID 23775152
3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 23889387

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate (CID 23973268) is ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCSc2nc(CC(C)C)ccc2C#N)cc1.
What is the InChIKey of ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate?
The InChIKey is QCSIUOWXFUZYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-28-22(27)16-5-8-18(9-6-16)24-20(26)11-12-29-21-17(14-23)7-10-19(25-21)13-15(2)3/h5-10,15H,4,11-13H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate?
ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate has a molecular weight of 411.53 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 23973268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).