2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid

C21H16N2O3S — CID 1040516

IUPAC2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)O)c2C#N)cc1
InChIInChI=1S/C21H16N2O3S/c1-26-16-9-7-14(8-10-16)17-11-19(15-5-3-2-4-6-15)23-21(18(17)12-22)27-13-20(24)25/h2-11H,13H2,1H3,(H,24,25)
InChIKeyLBQWBYYTMGYKKS-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.47
Rot. Bonds6

About 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid

2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 1040516) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid
PubChem CID1040516
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)O)c2C#N)cc1
InChIInChI=1S/C21H16N2O3S/c1-26-16-9-7-14(8-10-16)17-11-19(15-5-3-2-4-6-15)23-21(18(17)12-22)27-13-20(24)25/h2-11H,13H2,1H3,(H,24,25)
InChIKeyLBQWBYYTMGYKKS-UHFFFAOYSA-N
XLogP4.47
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid (CID 1040516) is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid is COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)O)c2C#N)cc1.
What is the InChIKey of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is LBQWBYYTMGYKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-26-16-9-7-14(8-10-16)17-11-19(15-5-3-2-4-6-15)23-21(18(17)12-22)27-13-20(24)25/h2-11H,13H2,1H3,(H,24,25).
What are the key properties of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 376.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 1040516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).