1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone

C19H23NO4S — CID 102598588

IUPAC1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
SMILESCCC1=CC2C(O1)C(C(C)=O)C=C(C)N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S/c1-5-15-11-18-19(24-15)17(14(4)21)10-13(3)20(18)25(22,23)16-8-6-12(2)7-9-16/h6-11,17-19H,5H2,1-4H3
InChIKeyRZRQALJQJWXILY-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.17
Rot. Bonds4

About 1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone

1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone (PubChem CID 102598588) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
PubChem CID102598588
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
SMILESCCC1=CC2C(O1)C(C(C)=O)C=C(C)N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S/c1-5-15-11-18-19(24-15)17(14(4)21)10-13(3)20(18)25(22,23)16-8-6-12(2)7-9-16/h6-11,17-19H,5H2,1-4H3
InChIKeyRZRQALJQJWXILY-UHFFFAOYSA-N
XLogP3.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one
CID 53384064
1-[2-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
CID 46201594
1-[4-(4-Methylphenyl)sulfonylmorpholin-2-yl]propan-2-one
CID 101224914
1-[2,5,7a-Trimethyl-4-(4-methylphenyl)sulfonyl-3a,7-dihydrofuro[3,2-b]pyridin-7-yl]ethanone
CID 101556525
1-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylmorpholin-2-yl]propan-2-one
CID 146310717
1-[2-Methyl-4-(4-methylphenyl)sulfonylmorpholin-2-yl]propan-2-one
CID 146310720
1-[5,7a-Dimethyl-4-(4-methylphenyl)sulfonyl-3a,5-dihydrofuro[3,2-b]pyridin-7-yl]ethanone
CID 101507586
1-[2,3,7-Trimethyl-4-(4-methylphenyl)sulfonyl-3a,7a-dihydrofuro[3,2-b]pyridin-7-yl]ethanone
CID 101507588
1-[2,3,5-trimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
CID 102598589
1-[2,3-dimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
CID 102598590
(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one
CID 122207345

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone?
The IUPAC name of 1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone (CID 102598588) is 1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone.
What is the SMILES notation for 1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone?
The canonical SMILES for 1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone is CCC1=CC2C(O1)C(C(C)=O)C=C(C)N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone?
The InChIKey is RZRQALJQJWXILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-5-15-11-18-19(24-15)17(14(4)21)10-13(3)20(18)25(22,23)16-8-6-12(2)7-9-16/h6-11,17-19H,5H2,1-4H3.
What are the key properties of 1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone?
1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone has a molecular weight of 361.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-5-methyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone is sourced from PubChem (CID 102598588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).