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

C21H15ClN2O3S — CID 1147343

IUPAC2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)O)n2)cc1
InChIInChI=1S/C21H15ClN2O3S/c1-27-16-8-4-14(5-9-16)19-10-17(13-2-6-15(22)7-3-13)18(11-23)21(24-19)28-12-20(25)26/h2-10H,12H2,1H3,(H,25,26)
InChIKeyMNJYACUFABJXCT-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.13
Rot. Bonds6

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

2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 1147343) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID1147343
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Name2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)O)n2)cc1
InChIInChI=1S/C21H15ClN2O3S/c1-27-16-8-4-14(5-9-16)19-10-17(13-2-6-15(22)7-3-13)18(11-23)21(24-19)28-12-20(25)26/h2-10H,12H2,1H3,(H,25,26)
InChIKeyMNJYACUFABJXCT-UHFFFAOYSA-N
XLogP5.13
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetic acid (CID 1147343) is 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetic acid is COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)O)n2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is MNJYACUFABJXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c1-27-16-8-4-14(5-9-16)19-10-17(13-2-6-15(22)7-3-13)18(11-23)21(24-19)28-12-20(25)26/h2-10H,12H2,1H3,(H,25,26).
What are the key properties of 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetic acid?
2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 410.88 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 1147343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).