9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid

C16H15ClFNO6S2 — CID 12069367

IUPAC9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2c(F)cccc2Cl)C2=C(CS(=O)(=O)CCS2(=O)=O)N1
InChIInChI=1S/C16H15ClFNO6S2/c1-8-12(16(20)21)14(13-9(17)3-2-4-10(13)18)15-11(19-8)7-26(22,23)5-6-27(15,24)25/h2-4,14,19H,5-7H2,1H3,(H,20,21)
InChIKeyBATINJAUZFJREI-UHFFFAOYSA-N
MW435.88 g/mol
LogP1.58
Rot. Bonds2

About 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid

9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid (PubChem CID 12069367) has the molecular formula C16H15ClFNO6S2 and a molecular weight of 435.88 g/mol. Its IUPAC name is 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid
PubChem CID12069367
Molecular FormulaC16H15ClFNO6S2
Molecular Weight435.88 g/mol
Exact Mass435.00
IUPAC Name9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2c(F)cccc2Cl)C2=C(CS(=O)(=O)CCS2(=O)=O)N1
InChIInChI=1S/C16H15ClFNO6S2/c1-8-12(16(20)21)14(13-9(17)3-2-4-10(13)18)15-11(19-8)7-26(22,23)5-6-27(15,24)25/h2-4,14,19H,5-7H2,1H3,(H,20,21)
InChIKeyBATINJAUZFJREI-UHFFFAOYSA-N
XLogP1.58
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid?
The IUPAC name of 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid (CID 12069367) is 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid.
What is the SMILES notation for 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid?
The canonical SMILES for 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid is CC1=C(C(=O)O)C(c2c(F)cccc2Cl)C2=C(CS(=O)(=O)CCS2(=O)=O)N1.
What is the InChIKey of 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid?
The InChIKey is BATINJAUZFJREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO6S2/c1-8-12(16(20)21)14(13-9(17)3-2-4-10(13)18)15-11(19-8)7-26(22,23)5-6-27(15,24)25/h2-4,14,19H,5-7H2,1H3,(H,20,21).
What are the key properties of 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid?
9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid has a molecular weight of 435.88 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylic acid is sourced from PubChem (CID 12069367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).