2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid

C20H12Cl2N2O2S — CID 53269928

IUPAC2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESN#Cc1ccc(-c2ccc(Cl)c(Cl)c2)nc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C20H12Cl2N2O2S/c21-15-8-6-13(10-16(15)22)17-9-7-14(11-23)19(24-17)27-18(20(25)26)12-4-2-1-3-5-12/h1-10,18H,(H,25,26)
InChIKeyKBCZTBRQKQEHBQ-UHFFFAOYSA-N
MW415.30 g/mol
LogP5.85
Rot. Bonds5

About 2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid

2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid (PubChem CID 53269928) has the molecular formula C20H12Cl2N2O2S and a molecular weight of 415.30 g/mol. Its IUPAC name is 2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
PubChem CID53269928
Molecular FormulaC20H12Cl2N2O2S
Molecular Weight415.30 g/mol
Exact Mass414.00
IUPAC Name2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESN#Cc1ccc(-c2ccc(Cl)c(Cl)c2)nc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C20H12Cl2N2O2S/c21-15-8-6-13(10-16(15)22)17-9-7-14(11-23)19(24-17)27-18(20(25)26)12-4-2-1-3-5-12/h1-10,18H,(H,25,26)
InChIKeyKBCZTBRQKQEHBQ-UHFFFAOYSA-N
XLogP5.85
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.30
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23833035
2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
CID 143568493
2-(4-bromophenyl)sulfanyl-6-(3,4-dichlorophenyl)pyridine-3-carbonitrile
CID 2765264
6-phenyl-2-[(1S)-1-phenylethyl]sulfanylpyridine-3-carbonitrile
CID 2216887
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 53269793
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270242
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059695
2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 58739814
4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
CID 23858840
2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21172012
(2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid
CID 753316
2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 2962037

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid (CID 53269928) is 2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid is N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)nc1SC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The InChIKey is KBCZTBRQKQEHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O2S/c21-15-8-6-13(10-16(15)22)17-9-7-14(11-23)19(24-17)27-18(20(25)26)12-4-2-1-3-5-12/h1-10,18H,(H,25,26).
What are the key properties of 2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid has a molecular weight of 415.30 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 53269928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).