4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid

C21H22N2O4S — CID 1086456

IUPAC4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILESCCOC(=O)CCc1c(C)nc(SCc2ccc(C(=O)O)cc2)c(C#N)c1C
InChIInChI=1S/C21H22N2O4S/c1-4-27-19(24)10-9-17-13(2)18(11-22)20(23-14(17)3)28-12-15-5-7-16(8-6-15)21(25)26/h5-8H,4,9-10,12H2,1-3H3,(H,25,26)
InChIKeyOJOOEMUFFVCHAC-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.06
Rot. Bonds8

About 4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid

4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid (PubChem CID 1086456) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid
PubChem CID1086456
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILESCCOC(=O)CCc1c(C)nc(SCc2ccc(C(=O)O)cc2)c(C#N)c1C
InChIInChI=1S/C21H22N2O4S/c1-4-27-19(24)10-9-17-13(2)18(11-22)20(23-14(17)3)28-12-15-5-7-16(8-6-15)21(25)26/h5-8H,4,9-10,12H2,1-3H3,(H,25,26)
InChIKeyOJOOEMUFFVCHAC-UHFFFAOYSA-N
XLogP4.06
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid (CID 1086456) is 4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid is CCOC(=O)CCc1c(C)nc(SCc2ccc(C(=O)O)cc2)c(C#N)c1C.
What is the InChIKey of 4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid?
The InChIKey is OJOOEMUFFVCHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-27-19(24)10-9-17-13(2)18(11-22)20(23-14(17)3)28-12-15-5-7-16(8-6-15)21(25)26/h5-8H,4,9-10,12H2,1-3H3,(H,25,26).
What are the key properties of 4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid?
4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid has a molecular weight of 398.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1086456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).