2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid

C27H25FO6S — CID 57363954

IUPAC2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(C(C(=O)O)c1ccccc1F)C2
InChIInChI=1S/C27H25FO6S/c1-32-21-12-14-11-18(24(27(30)31)16-7-5-6-8-19(16)28)17-13-20(29)22(35-4)10-9-15(17)23(14)26(34-3)25(21)33-2/h5-10,12-13,18,24H,11H2,1-4H3,(H,30,31)
InChIKeyQSJOYCPNVBKWSO-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.11
Rot. Bonds7

About 2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid

2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid (PubChem CID 57363954) has the molecular formula C27H25FO6S and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid
PubChem CID57363954
Molecular FormulaC27H25FO6S
Molecular Weight496.56 g/mol
Exact Mass496.14
IUPAC Name2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(C(C(=O)O)c1ccccc1F)C2
InChIInChI=1S/C27H25FO6S/c1-32-21-12-14-11-18(24(27(30)31)16-7-5-6-8-19(16)28)17-13-20(29)22(35-4)10-9-15(17)23(14)26(34-3)25(21)33-2/h5-10,12-13,18,24H,11H2,1-4H3,(H,30,31)
InChIKeyQSJOYCPNVBKWSO-UHFFFAOYSA-N
XLogP5.11
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxyphenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetate
CID 57363317
7-hydroxy-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 633058
2-methoxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162672251
N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide
CID 91076089
3,5-dinitro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
CID 10745587
ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)
CID 158337737
[(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-chloroacetate
CID 10254554
N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-[(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamoylamino]propanamide
CID 138550789
[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10554778
3-(sulfanylmethyl)-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
CID 58938174
[2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
CID 142685177
(6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one
CID 12040052

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid?
The IUPAC name of 2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid (CID 57363954) is 2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid.
What is the SMILES notation for 2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid?
The canonical SMILES for 2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid is COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(C(C(=O)O)c1ccccc1F)C2.
What is the InChIKey of 2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid?
The InChIKey is QSJOYCPNVBKWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FO6S/c1-32-21-12-14-11-18(24(27(30)31)16-7-5-6-8-19(16)28)17-13-20(29)22(35-4)10-9-15(17)23(14)26(34-3)25(21)33-2/h5-10,12-13,18,24H,11H2,1-4H3,(H,30,31).
What are the key properties of 2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid?
2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid has a molecular weight of 496.56 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-2-(1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl)acetic acid is sourced from PubChem (CID 57363954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).