2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid

C20H20N4O4S — CID 23745764

IUPAC2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid
SMILESCCCc1ccc(C#N)c(SCC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)n1
InChIInChI=1S/C20H20N4O4S/c1-2-3-15-9-6-14(10-21)20(24-15)29-12-17(25)23-16-7-4-13(5-8-16)19(28)22-11-18(26)27/h4-9H,2-3,11-12H2,1H3,(H,22,28)(H,23,25)(H,26,27)
InChIKeyWUHJJDZKJRUXCQ-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.45
Rot. Bonds9

About 2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 23745764) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid
PubChem CID23745764
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid
SMILESCCCc1ccc(C#N)c(SCC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)n1
InChIInChI=1S/C20H20N4O4S/c1-2-3-15-9-6-14(10-21)20(24-15)29-12-17(25)23-16-7-4-13(5-8-16)19(28)22-11-18(26)27/h4-9H,2-3,11-12H2,1H3,(H,22,28)(H,23,25)(H,26,27)
InChIKeyWUHJJDZKJRUXCQ-UHFFFAOYSA-N
XLogP2.45
TPSA132.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 848027
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 25038387
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53277483
2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 25048885
3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 23973238
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
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 5058447
2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid
CID 119220461
3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25049065
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1240644
N-(4-butoxyphenyl)-2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]acetamide
CID 5155379

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid (CID 23745764) is 2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid is CCCc1ccc(C#N)c(SCC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)n1.
What is the InChIKey of 2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid?
The InChIKey is WUHJJDZKJRUXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-2-3-15-9-6-14(10-21)20(24-15)29-12-17(25)23-16-7-4-13(5-8-16)19(28)22-11-18(26)27/h4-9H,2-3,11-12H2,1H3,(H,22,28)(H,23,25)(H,26,27).
What are the key properties of 2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid?
2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 412.47 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 23745764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).