[2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate

C28H30ClFN2O8S2 — CID 12069370

IUPAC[2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate
SMILESCC1=C(C(=O)OCC(=O)OCCN(C)Cc2ccccc2)C(c2c(F)cccc2Cl)C2=C(CS(=O)(=O)CCS2(=O)=O)N1
InChIInChI=1S/C28H30ClFN2O8S2/c1-18-24(28(34)40-16-23(33)39-12-11-32(2)15-19-7-4-3-5-8-19)26(25-20(29)9-6-10-21(25)30)27-22(31-18)17-41(35,36)13-14-42(27,37)38/h3-10,26,31H,11-17H2,1-2H3
InChIKeyXURRDCWPFDQINO-UHFFFAOYSA-N
MW641.14 g/mol
LogP2.71
Rot. Bonds9

About [2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate

[2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate (PubChem CID 12069370) has the molecular formula C28H30ClFN2O8S2 and a molecular weight of 641.14 g/mol. Its IUPAC name is [2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate.

Molecular Properties

Compound Name[2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate
PubChem CID12069370
Molecular FormulaC28H30ClFN2O8S2
Molecular Weight641.14 g/mol
Exact Mass640.11
IUPAC Name[2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate
SMILESCC1=C(C(=O)OCC(=O)OCCN(C)Cc2ccccc2)C(c2c(F)cccc2Cl)C2=C(CS(=O)(=O)CCS2(=O)=O)N1
InChIInChI=1S/C28H30ClFN2O8S2/c1-18-24(28(34)40-16-23(33)39-12-11-32(2)15-19-7-4-3-5-8-19)26(25-20(29)9-6-10-21(25)30)27-22(31-18)17-41(35,36)13-14-42(27,37)38/h3-10,26,31H,11-17H2,1-2H3
InChIKeyXURRDCWPFDQINO-UHFFFAOYSA-N
XLogP2.71
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.14
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate?
The IUPAC name of [2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate (CID 12069370) is [2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate.
What is the SMILES notation for [2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate?
The canonical SMILES for [2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate is CC1=C(C(=O)OCC(=O)OCCN(C)Cc2ccccc2)C(c2c(F)cccc2Cl)C2=C(CS(=O)(=O)CCS2(=O)=O)N1.
What is the InChIKey of [2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate?
The InChIKey is XURRDCWPFDQINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O8S2/c1-18-24(28(34)40-16-23(33)39-12-11-32(2)15-19-7-4-3-5-8-19)26(25-20(29)9-6-10-21(25)30)27-22(31-18)17-41(35,36)13-14-42(27,37)38/h3-10,26,31H,11-17H2,1-2H3.
What are the key properties of [2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate?
[2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate has a molecular weight of 641.14 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[benzyl(methyl)amino]ethoxy]-2-oxoethyl] 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-carboxylate is sourced from PubChem (CID 12069370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).