2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid

C20H16FNO5S — CID 88981487

IUPAC2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid
SMILESC=C1CCN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)O)c3cc21
InChIInChI=1S/C20H16FNO5S/c1-11-7-8-22(28(2,25)26)16-10-17-15(9-14(11)16)18(20(23)24)19(27-17)12-3-5-13(21)6-4-12/h3-6,9-10H,1,7-8H2,2H3,(H,23,24)
InChIKeyGBUYCQAJMSOQNZ-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.12
Rot. Bonds3

About 2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid

2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid (PubChem CID 88981487) has the molecular formula C20H16FNO5S and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid
PubChem CID88981487
Molecular FormulaC20H16FNO5S
Molecular Weight401.42 g/mol
Exact Mass401.07
IUPAC Name2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid
SMILESC=C1CCN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)O)c3cc21
InChIInChI=1S/C20H16FNO5S/c1-11-7-8-22(28(2,25)26)16-10-17-15(9-14(11)16)18(20(23)24)19(27-17)12-3-5-13(21)6-4-12/h3-6,9-10H,1,7-8H2,2H3,(H,23,24)
InChIKeyGBUYCQAJMSOQNZ-UHFFFAOYSA-N
XLogP4.12
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-difluorophenyl)-N-methyl-5-methylidene-9-methylsulfonyl-7,8-dihydro-6H-furo[3,2-h][1]benzazepine-3-carboxamide
CID 57330300
8-(4-fluorophenyl)-N,4,5-trimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330482
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57330658
5-(4-fluorophenyl)-N-methyl-10-methylidene-14-methylsulfonyl-4-oxa-2,14-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-6-carboxamide
CID 58052304
5-(4-fluorophenyl)-N-methyl-15-methylsulfonylspiro[4-oxa-15-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7-tetraene-10,1'-cyclopropane]-6-carboxamide
CID 70800742
2-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide
CID 57330361
5-fluoro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773376
8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330363
1-[4-cyclopropyl-8-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepin-7-yl]-N-methylethenamine
CID 121481087
ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate
CID 70800616
2-(4-fluorophenyl)-5-methyl-7,8-dihydrofuro[3,2-g]quinoline-3-carboxylic acid
CID 121481080
5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide
CID 88981652

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid (CID 88981487) is 2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid is C=C1CCN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)O)c3cc21.
What is the InChIKey of 2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid?
The InChIKey is GBUYCQAJMSOQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5S/c1-11-7-8-22(28(2,25)26)16-10-17-15(9-14(11)16)18(20(23)24)19(27-17)12-3-5-13(21)6-4-12/h3-6,9-10H,1,7-8H2,2H3,(H,23,24).
What are the key properties of 2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid?
2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methylidene-8-methylsulfonyl-6,7-dihydrofuro[3,2-g]quinoline-3-carboxylic acid is sourced from PubChem (CID 88981487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).