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

C19H23NO4S — CID 102598589

IUPAC1-[2,3,5-trimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
SMILESCC(=O)C1C=C(C)N(S(=O)(=O)c2ccc(C)cc2)C2C(C)=C(C)OC12
InChIInChI=1S/C19H23NO4S/c1-11-6-8-16(9-7-11)25(22,23)20-12(2)10-17(14(4)21)19-18(20)13(3)15(5)24-19/h6-10,17-19H,1-5H3
InChIKeyTVMYNMFCIGBKJE-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.17
Rot. Bonds3

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

1-[2,3,5-trimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone (PubChem CID 102598589) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-[2,3,5-trimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2,3,5-trimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
PubChem CID102598589
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name1-[2,3,5-trimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone
SMILESCC(=O)C1C=C(C)N(S(=O)(=O)c2ccc(C)cc2)C2C(C)=C(C)OC12
InChIInChI=1S/C19H23NO4S/c1-11-6-8-16(9-7-11)25(22,23)20-12(2)10-17(14(4)21)19-18(20)13(3)15(5)24-19/h6-10,17-19H,1-5H3
InChIKeyTVMYNMFCIGBKJE-UHFFFAOYSA-N
XLogP3.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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-[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
(2R)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]cyclohexan-1-one
CID 21626914
(2S)-2-[(2R,4R)-4-ethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]cyclohexan-1-one
CID 21626915
(2R)-2-[(2R,4R)-4-ethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]cyclohexan-1-one
CID 21626916
(2R)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]cyclopentan-1-one
CID 21626922
(2S)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]cyclopentan-1-one
CID 21626923
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
(2S)-2-[(2R,4R)-4-ethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]cyclopentan-1-one
CID 101617396
(2S)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]cyclohexan-1-one
CID 101617398

Frequently Asked Questions

What is the IUPAC name of 1-[2,3,5-trimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone?
The IUPAC name of 1-[2,3,5-trimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone (CID 102598589) is 1-[2,3,5-trimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone.
What is the SMILES notation for 1-[2,3,5-trimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone?
The canonical SMILES for 1-[2,3,5-trimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone is CC(=O)C1C=C(C)N(S(=O)(=O)c2ccc(C)cc2)C2C(C)=C(C)OC12.
What is the InChIKey of 1-[2,3,5-trimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone?
The InChIKey is TVMYNMFCIGBKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-11-6-8-16(9-7-11)25(22,23)20-12(2)10-17(14(4)21)19-18(20)13(3)15(5)24-19/h6-10,17-19H,1-5H3.
What are the key properties of 1-[2,3,5-trimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone?
1-[2,3,5-trimethyl-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, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3,5-trimethyl-4-(4-methylphenyl)sulfonyl-7,7a-dihydro-3aH-furo[3,2-b]pyridin-7-yl]ethanone is sourced from PubChem (CID 102598589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).