[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate

C25H24N4O5S — CID 2537900

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate
SMILESCNC(=O)c1c(C)nc(SCC(=O)OCC(=O)Nc2ccc(C)c(C)c2)c(C#N)c1-c1ccco1
InChIInChI=1S/C25H24N4O5S/c1-14-7-8-17(10-15(14)2)29-20(30)12-34-21(31)13-35-25-18(11-26)23(19-6-5-9-33-19)22(16(3)28-25)24(32)27-4/h5-10H,12-13H2,1-4H3,(H,27,32)(H,29,30)
InChIKeyZVSLFHHKRBISCG-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.77
Rot. Bonds8

About [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 2537900) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID2537900
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate
SMILESCNC(=O)c1c(C)nc(SCC(=O)OCC(=O)Nc2ccc(C)c(C)c2)c(C#N)c1-c1ccco1
InChIInChI=1S/C25H24N4O5S/c1-14-7-8-17(10-15(14)2)29-20(30)12-34-21(31)13-35-25-18(11-26)23(19-6-5-9-33-19)22(16(3)28-25)24(32)27-4/h5-10H,12-13H2,1-4H3,(H,27,32)(H,29,30)
InChIKeyZVSLFHHKRBISCG-UHFFFAOYSA-N
XLogP3.77
TPSA134.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-N,2-dimethylpyridine-3-carboxamide
CID 2537904
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-(3-cyanoanilino)-2-oxoethyl] 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 43047019
2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1042857
2-[[3-cyano-4-(furan-2-yl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23475995
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 25048887
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 33227599
6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide
CID 45032130
3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(4-methyl-2-pyridinyl)propanamide
CID 23973371
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352683
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 33227575

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate (CID 2537900) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate is CNC(=O)c1c(C)nc(SCC(=O)OCC(=O)Nc2ccc(C)c(C)c2)c(C#N)c1-c1ccco1.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is ZVSLFHHKRBISCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-14-7-8-17(10-15(14)2)29-20(30)12-34-21(31)13-35-25-18(11-26)23(19-6-5-9-33-19)22(16(3)28-25)24(32)27-4/h5-10H,12-13H2,1-4H3,(H,27,32)(H,29,30).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 492.56 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-[[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 2537900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).