2-[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-carbonyl]oxyacetic acid

C18H17ClFNO8S2 — CID 12069369

IUPAC2-[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-carbonyl]oxyacetic acid
SMILESCC1=C(C(=O)OCC(=O)O)C(c2c(F)cccc2Cl)C2=C(CS(=O)(=O)CCS2(=O)=O)N1
InChIInChI=1S/C18H17ClFNO8S2/c1-9-14(18(24)29-7-13(22)23)16(15-10(19)3-2-4-11(15)20)17-12(21-9)8-30(25,26)5-6-31(17,27)28/h2-4,16,21H,5-8H2,1H3,(H,22,23)
InChIKeyUZCWVFJNHYIOSQ-UHFFFAOYSA-N
MW493.92 g/mol
LogP1.12
Rot. Bonds4

About 2-[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-carbonyl]oxyacetic acid

2-[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-carbonyl]oxyacetic acid (PubChem CID 12069369) has the molecular formula C18H17ClFNO8S2 and a molecular weight of 493.92 g/mol. Its IUPAC name is 2-[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-carbonyl]oxyacetic acid.

Molecular Properties

Compound Name2-[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-carbonyl]oxyacetic acid
PubChem CID12069369
Molecular FormulaC18H17ClFNO8S2
Molecular Weight493.92 g/mol
Exact Mass493.01
IUPAC Name2-[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-carbonyl]oxyacetic acid
SMILESCC1=C(C(=O)OCC(=O)O)C(c2c(F)cccc2Cl)C2=C(CS(=O)(=O)CCS2(=O)=O)N1
InChIInChI=1S/C18H17ClFNO8S2/c1-9-14(18(24)29-7-13(22)23)16(15-10(19)3-2-4-11(15)20)17-12(21-9)8-30(25,26)5-6-31(17,27)28/h2-4,16,21H,5-8H2,1H3,(H,22,23)
InChIKeyUZCWVFJNHYIOSQ-UHFFFAOYSA-N
XLogP1.12
TPSA143.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[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-carbonyl]oxyacetic 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 2-[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-carbonyl]oxyacetic acid?
The IUPAC name of 2-[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-carbonyl]oxyacetic acid (CID 12069369) is 2-[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-carbonyl]oxyacetic acid.
What is the SMILES notation for 2-[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-carbonyl]oxyacetic acid?
The canonical SMILES for 2-[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-carbonyl]oxyacetic acid is CC1=C(C(=O)OCC(=O)O)C(c2c(F)cccc2Cl)C2=C(CS(=O)(=O)CCS2(=O)=O)N1.
What is the InChIKey of 2-[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-carbonyl]oxyacetic acid?
The InChIKey is UZCWVFJNHYIOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO8S2/c1-9-14(18(24)29-7-13(22)23)16(15-10(19)3-2-4-11(15)20)17-12(21-9)8-30(25,26)5-6-31(17,27)28/h2-4,16,21H,5-8H2,1H3,(H,22,23).
What are the key properties of 2-[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-carbonyl]oxyacetic acid?
2-[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-carbonyl]oxyacetic acid has a molecular weight of 493.92 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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-carbonyl]oxyacetic acid is sourced from PubChem (CID 12069369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).