2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate

C22H19ClFNO7S2 — CID 91101230

IUPAC2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate
SMILESCC1=NC2=C(C(c3c(F)cccc3Cl)C1C(=O)OCCO)S(=O)(=O)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C22H19ClFNO7S2/c1-12-18(22(27)32-10-9-26)20(19-13(23)5-4-6-14(19)24)21-15(25-12)11-33(28,29)16-7-2-3-8-17(16)34(21,30)31/h2-8,18,20,26H,9-11H2,1H3
InChIKeyOJTPIBVNAMJGHG-UHFFFAOYSA-N
MW527.98 g/mol
LogP2.66
Rot. Bonds4

About 2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate

2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate (PubChem CID 91101230) has the molecular formula C22H19ClFNO7S2 and a molecular weight of 527.98 g/mol. Its IUPAC name is 2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate
PubChem CID91101230
Molecular FormulaC22H19ClFNO7S2
Molecular Weight527.98 g/mol
Exact Mass527.03
IUPAC Name2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate
SMILESCC1=NC2=C(C(c3c(F)cccc3Cl)C1C(=O)OCCO)S(=O)(=O)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C22H19ClFNO7S2/c1-12-18(22(27)32-10-9-26)20(19-13(23)5-4-6-14(19)24)21-15(25-12)11-33(28,29)16-7-2-3-8-17(16)34(21,30)31/h2-8,18,20,26H,9-11H2,1H3
InChIKeyOJTPIBVNAMJGHG-UHFFFAOYSA-N
XLogP2.66
TPSA127.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate (CID 91101230) is 2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate is CC1=NC2=C(C(c3c(F)cccc3Cl)C1C(=O)OCCO)S(=O)(=O)c1ccccc1S(=O)(=O)C2.
What is the InChIKey of 2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate?
The InChIKey is OJTPIBVNAMJGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO7S2/c1-12-18(22(27)32-10-9-26)20(19-13(23)5-4-6-14(19)24)21-15(25-12)11-33(28,29)16-7-2-3-8-17(16)34(21,30)31/h2-8,18,20,26H,9-11H2,1H3.
What are the key properties of 2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate?
2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate has a molecular weight of 527.98 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate is sourced from PubChem (CID 91101230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).