2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid

C18H18N2O2S — CID 3776307

IUPAC2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
SMILESCCc1c(C)nc(SC(C(=O)O)c2ccccc2)c(C#N)c1C
InChIInChI=1S/C18H18N2O2S/c1-4-14-11(2)15(10-19)17(20-12(14)3)23-16(18(21)22)13-8-6-5-7-9-13/h5-9,16H,4H2,1-3H3,(H,21,22)
InChIKeyAQQRHQRTRXHWHV-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.05
Rot. Bonds5

About 2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid

2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid (PubChem CID 3776307) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
PubChem CID3776307
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
SMILESCCc1c(C)nc(SC(C(=O)O)c2ccccc2)c(C#N)c1C
InChIInChI=1S/C18H18N2O2S/c1-4-14-11(2)15(10-19)17(20-12(14)3)23-16(18(21)22)13-8-6-5-7-9-13/h5-9,16H,4H2,1-3H3,(H,21,22)
InChIKeyAQQRHQRTRXHWHV-UHFFFAOYSA-N
XLogP4.05
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Cyano-6-thiophen-2-yl-4-trifluoromethyl-pyridin-2-ylsulfanyl)-phenyl-acetic acid
CID 3154832
2-[3-Cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
CID 1086251
4-[[3-Cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethylpyridin-2-yl]sulfanylmethyl]benzoic acid
CID 1086456
2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
CID 946998
2-[(3-Cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methylbutanoic acid
CID 3120415
{[3-Cyano-6-methyl-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]sulfanyl}(phenyl)acetic acid
CID 3497976
2-((3-Cyano-4,6-diphenylpyridin-2-yl)thio)acetic acid
CID 753550
3-(3-Cyano-4,6-diphenyl-pyridin-2-ylsulfanyl)-propionic acid
CID 1132561
2-[(3-Cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)thio]-2-phenylacetic acid
CID 3848238
Ethyl 2-(3-cyano-6-phenyl-2-pyridylthio)propanoate
CID 3156284
4-{[(3-Cyano-4,6-dimethylpyridin-2-yl)sulfanyl]methyl}benzoic acid
CID 947789
2-(3-Cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl-2-phenylacetamide
CID 3273373

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid (CID 3776307) is 2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid is CCc1c(C)nc(SC(C(=O)O)c2ccccc2)c(C#N)c1C.
What is the InChIKey of 2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
The InChIKey is AQQRHQRTRXHWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-4-14-11(2)15(10-19)17(20-12(14)3)23-16(18(21)22)13-8-6-5-7-9-13/h5-9,16H,4H2,1-3H3,(H,21,22).
What are the key properties of 2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid?
2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid has a molecular weight of 326.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5-ethyl-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 3776307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).