2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid

C20H20N4O2S — CID 53269805

IUPAC2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
SMILESCCC(Sc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N)C(=O)O
InChIInChI=1S/C20H20N4O2S/c1-4-16(20(25)26)27-19-15(10-22)17(14(9-21)18(23)24-19)13-7-5-12(6-8-13)11(2)3/h5-8,11,16H,4H2,1-3H3,(H2,23,24)(H,25,26)
InChIKeyPSRPWKGJZPPQNP-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.15
Rot. Bonds6

About 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid

2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid (PubChem CID 53269805) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
PubChem CID53269805
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
SMILESCCC(Sc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N)C(=O)O
InChIInChI=1S/C20H20N4O2S/c1-4-16(20(25)26)27-19-15(10-22)17(14(9-21)18(23)24-19)13-7-5-12(6-8-13)11(2)3/h5-8,11,16H,4H2,1-3H3,(H2,23,24)(H,25,26)
InChIKeyPSRPWKGJZPPQNP-UHFFFAOYSA-N
XLogP4.15
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid with MolForge

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Related Compounds

2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270242
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)butanamide
CID 23942432
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
CID 23998214
2-amino-6-methylsulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile
CID 760984
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270249
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 23970597
(2R)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 125117590
3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid
CID 23830312
2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 58739814
2-amino-6-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile
CID 23802541
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-2-pyridinyl)butanamide
CID 23998210
3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 23833072

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid?
The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid (CID 53269805) is 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid.
What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid?
The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid is CCC(Sc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N)C(=O)O.
What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid?
The InChIKey is PSRPWKGJZPPQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-4-16(20(25)26)27-19-15(10-22)17(14(9-21)18(23)24-19)13-7-5-12(6-8-13)11(2)3/h5-8,11,16H,4H2,1-3H3,(H2,23,24)(H,25,26).
What are the key properties of 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid?
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid has a molecular weight of 380.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid is sourced from PubChem (CID 53269805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).