[3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate

C22H24N2O8S2 — CID 19092586

IUPAC[3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate
SMILESCC1(C)C=C(n2ccc(C(CCOS(C)(=O)=O)OS(C)(=O)=O)cc2=O)c2cc(C#N)ccc2O1
InChIInChI=1S/C22H24N2O8S2/c1-22(2)13-18(17-11-15(14-23)5-6-20(17)31-22)24-9-7-16(12-21(24)25)19(32-34(4,28)29)8-10-30-33(3,26)27/h5-7,9,11-13,19H,8,10H2,1-4H3
InChIKeyAHKMGTKDSUDRNZ-UHFFFAOYSA-N
MW508.57 g/mol
LogP2.16
Rot. Bonds8

About [3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate

[3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate (PubChem CID 19092586) has the molecular formula C22H24N2O8S2 and a molecular weight of 508.57 g/mol. Its IUPAC name is [3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate.

Molecular Properties

Compound Name[3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate
PubChem CID19092586
Molecular FormulaC22H24N2O8S2
Molecular Weight508.57 g/mol
Exact Mass508.10
IUPAC Name[3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate
SMILESCC1(C)C=C(n2ccc(C(CCOS(C)(=O)=O)OS(C)(=O)=O)cc2=O)c2cc(C#N)ccc2O1
InChIInChI=1S/C22H24N2O8S2/c1-22(2)13-18(17-11-15(14-23)5-6-20(17)31-22)24-9-7-16(12-21(24)25)19(32-34(4,28)29)8-10-30-33(3,26)27/h5-7,9,11-13,19H,8,10H2,1-4H3
InChIKeyAHKMGTKDSUDRNZ-UHFFFAOYSA-N
XLogP2.16
TPSA141.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate
CID 19092598
4-[4-(1-hydroxy-2-trimethylsilylethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 19092583
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-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 19092511
4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 139649527
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
4-(3,5-dichloro-4-oxo-1-pyridinyl)-2,2-dimethylchromene-6-carbonitrile
CID 14511115
N-[5-bromo-1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-3-pyridinyl]acetamide
CID 22122714
4-(2-oxo-1-pyridinyl)spiro[chromene-2,1'-cyclobutane]-6-carbonitrile
CID 19347964
2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile
CID 22122760

Frequently Asked Questions

What is the IUPAC name of [3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate?
The IUPAC name of [3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate (CID 19092586) is [3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate.
What is the SMILES notation for [3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate?
The canonical SMILES for [3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate is CC1(C)C=C(n2ccc(C(CCOS(C)(=O)=O)OS(C)(=O)=O)cc2=O)c2cc(C#N)ccc2O1.
What is the InChIKey of [3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate?
The InChIKey is AHKMGTKDSUDRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8S2/c1-22(2)13-18(17-11-15(14-23)5-6-20(17)31-22)24-9-7-16(12-21(24)25)19(32-34(4,28)29)8-10-30-33(3,26)27/h5-7,9,11-13,19H,8,10H2,1-4H3.
What are the key properties of [3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate?
[3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate has a molecular weight of 508.57 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate is sourced from PubChem (CID 19092586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).