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

C15H18N2O4S — CID 650685

IUPAC2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid
SMILESCCOC(=O)CCc1c(C)nc(SCC(=O)O)c(C#N)c1C
InChIInChI=1S/C15H18N2O4S/c1-4-21-14(20)6-5-11-9(2)12(7-16)15(17-10(11)3)22-8-13(18)19/h4-6,8H2,1-3H3,(H,18,19)
InChIKeyRWHKHFNCPWOOGP-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.24
Rot. Bonds7

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

2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 650685) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid
PubChem CID650685
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid
SMILESCCOC(=O)CCc1c(C)nc(SCC(=O)O)c(C#N)c1C
InChIInChI=1S/C15H18N2O4S/c1-4-21-14(20)6-5-11-9(2)12(7-16)15(17-10(11)3)22-8-13(18)19/h4-6,8H2,1-3H3,(H,18,19)
InChIKeyRWHKHFNCPWOOGP-UHFFFAOYSA-N
XLogP2.24
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid
CID 695730
2-(5-cyano-2,4-dimethyl-6-methylsulfanyl-3-pyridinyl)acetamide
CID 84613487
N-carbamoyl-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7491474
ethyl 4-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-3-oxobutanoate
CID 3156237
2-(5-cyano-2,4-dimethyl-6-methylsulfanyl-3-pyridinyl)acetohydrazide
CID 84613480
2-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide
CID 23007633
2-[[5-[(Z)-but-2-enyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(3,5-dibromophenyl)acetamide
CID 5292842
ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 56691280
2-ethylsulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 739743
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628
2-[(6-amino-3,5-dicyano-4-ethyl-2-pyridinyl)sulfanyl]acetamide
CID 15269060
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 5058723

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid (CID 650685) is 2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid is CCOC(=O)CCc1c(C)nc(SCC(=O)O)c(C#N)c1C.
What is the InChIKey of 2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is RWHKHFNCPWOOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-4-21-14(20)6-5-11-9(2)12(7-16)15(17-10(11)3)22-8-13(18)19/h4-6,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 322.39 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 650685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).