2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate

C20H20N2O5S — CID 19092598

IUPAC2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate
SMILESCC1(C)C=C(n2ccc(CCOS(C)(=O)=O)cc2=O)c2cc(C#N)ccc2O1
InChIInChI=1S/C20H20N2O5S/c1-20(2)12-17(16-10-15(13-21)4-5-18(16)27-20)22-8-6-14(11-19(22)23)7-9-26-28(3,24)25/h4-6,8,10-12H,7,9H2,1-3H3
InChIKeyJIJDCUQFTUAIDU-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.30
Rot. Bonds5

About 2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate

2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate (PubChem CID 19092598) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate
PubChem CID19092598
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate
SMILESCC1(C)C=C(n2ccc(CCOS(C)(=O)=O)cc2=O)c2cc(C#N)ccc2O1
InChIInChI=1S/C20H20N2O5S/c1-20(2)12-17(16-10-15(13-21)4-5-18(16)27-20)22-8-6-14(11-19(22)23)7-9-26-28(3,24)25/h4-6,8,10-12H,7,9H2,1-3H3
InChIKeyJIJDCUQFTUAIDU-UHFFFAOYSA-N
XLogP2.30
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate
CID 19092586
4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 19092511
2,2-dimethyl-4-[2-oxo-4-(phenylmethoxymethyl)-1-pyridinyl]chromene-6-carbonitrile
CID 19092554
4-[4-(4-aminophenyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 67887923
4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 139649527
4-[4-(1-hydroxy-2-trimethylsilylethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 19092583
4-(3,5-dichloro-4-oxo-1-pyridinyl)-2,2-dimethylchromene-6-carbonitrile
CID 14511115
4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile
CID 15748996
N-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-3-pyridinyl]formamide
CID 14182561
1-(2,2-dimethylchromen-4-yl)-4-(hydroxymethyl)pyridin-2-one
CID 154246010
2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile
CID 22122760
N-[5-bromo-1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-3-pyridinyl]acetamide
CID 22122714

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate?
The IUPAC name of 2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate (CID 19092598) is 2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate is CC1(C)C=C(n2ccc(CCOS(C)(=O)=O)cc2=O)c2cc(C#N)ccc2O1.
What is the InChIKey of 2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate?
The InChIKey is JIJDCUQFTUAIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-20(2)12-17(16-10-15(13-21)4-5-18(16)27-20)22-8-6-14(11-19(22)23)7-9-26-28(3,24)25/h4-6,8,10-12H,7,9H2,1-3H3.
What are the key properties of 2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate?
2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate has a molecular weight of 400.46 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate is sourced from PubChem (CID 19092598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).