5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one

C20H23NO4S — CID 148573869

IUPAC5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(CS(C)(=O)=O)cc3c2OC(C2CC2)C3)cn(C)c1=O
InChIInChI=1S/C20H23NO4S/c1-12-6-16(10-21(2)20(12)22)17-8-13(11-26(3,23)24)7-15-9-18(14-4-5-14)25-19(15)17/h6-8,10,14,18H,4-5,9,11H2,1-3H3
InChIKeyMXKBHWNDCIVIBH-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.62
Rot. Bonds4

About 5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one

5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one (PubChem CID 148573869) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
PubChem CID148573869
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(CS(C)(=O)=O)cc3c2OC(C2CC2)C3)cn(C)c1=O
InChIInChI=1S/C20H23NO4S/c1-12-6-16(10-21(2)20(12)22)17-8-13(11-26(3,23)24)7-15-9-18(14-4-5-14)25-19(15)17/h6-8,10,14,18H,4-5,9,11H2,1-3H3
InChIKeyMXKBHWNDCIVIBH-UHFFFAOYSA-N
XLogP2.62
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylisoquinolin-1-one
CID 149407130
3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one
CID 144832880
5-[2-cyclopropyl-5-(ethylsulfonylmethyl)-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
CID 147410233
5-[2-ethyl-5-(methylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
CID 144832889
5-[5-(ethylsulfanylamino)-2-propyl-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one
CID 134311160
N-[2-cyclopropyl-7-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide
CID 118028215
5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one
CID 147751988
5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one
CID 134247860
5-(2-cyclopentyloxy-5-methylsulfonylphenyl)-1,3-dimethylpyridin-2-one
CID 118022252
N-[2-cyclopentyl-7-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,3-benzoxazol-5-yl]ethanesulfonamide
CID 122623685
1,3-dimethyl-5-[2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]pyridin-2-one
CID 167428794
4-(2-ethyl-5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-methylisoquinolin-1-one
CID 118021508

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one (CID 148573869) is 5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2cc(CS(C)(=O)=O)cc3c2OC(C2CC2)C3)cn(C)c1=O.
What is the InChIKey of 5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is MXKBHWNDCIVIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-12-6-16(10-21(2)20(12)22)17-8-13(11-26(3,23)24)7-15-9-18(14-4-5-14)25-19(15)17/h6-8,10,14,18H,4-5,9,11H2,1-3H3.
What are the key properties of 5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one?
5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 373.47 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopropyl-5-(methylsulfonylmethyl)-2,3-dihydro-1-benzofuran-7-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 148573869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).