2-(2-phenylacetyl)oxyethyl 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

C30H25ClFNO8S2 — CID 90992896

IUPAC2-(2-phenylacetyl)oxyethyl 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)OCCOC(=O)Cc1ccccc1)S(=O)(=O)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C30H25ClFNO8S2/c1-18-26(30(35)41-15-14-40-25(34)16-19-8-3-2-4-9-19)28(27-20(31)10-7-11-21(27)32)29-22(33-18)17-42(36,37)23-12-5-6-13-24(23)43(29,38)39/h2-13,26,28H,14-17H2,1H3
InChIKeyALSSNFOXKGSKGG-UHFFFAOYSA-N
MW646.11 g/mol
LogP4.46
Rot. Bonds7

About 2-(2-phenylacetyl)oxyethyl 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-(2-phenylacetyl)oxyethyl 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 90992896) has the molecular formula C30H25ClFNO8S2 and a molecular weight of 646.11 g/mol. Its IUPAC name is 2-(2-phenylacetyl)oxyethyl 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-(2-phenylacetyl)oxyethyl 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 CID90992896
Molecular FormulaC30H25ClFNO8S2
Molecular Weight646.11 g/mol
Exact Mass645.07
IUPAC Name2-(2-phenylacetyl)oxyethyl 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)OCCOC(=O)Cc1ccccc1)S(=O)(=O)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C30H25ClFNO8S2/c1-18-26(30(35)41-15-14-40-25(34)16-19-8-3-2-4-9-19)28(27-20(31)10-7-11-21(27)32)29-22(33-18)17-42(36,37)23-12-5-6-13-24(23)43(29,38)39/h2-13,26,28H,14-17H2,1H3
InChIKeyALSSNFOXKGSKGG-UHFFFAOYSA-N
XLogP4.46
TPSA133.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.11
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2-phenylacetyl)oxyethyl 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-(2-phenylacetyl)oxyethyl 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-(2-phenylacetyl)oxyethyl 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 90992896) is 2-(2-phenylacetyl)oxyethyl 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-(2-phenylacetyl)oxyethyl 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-(2-phenylacetyl)oxyethyl 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)OCCOC(=O)Cc1ccccc1)S(=O)(=O)c1ccccc1S(=O)(=O)C2.
What is the InChIKey of 2-(2-phenylacetyl)oxyethyl 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 ALSSNFOXKGSKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFNO8S2/c1-18-26(30(35)41-15-14-40-25(34)16-19-8-3-2-4-9-19)28(27-20(31)10-7-11-21(27)32)29-22(33-18)17-42(36,37)23-12-5-6-13-24(23)43(29,38)39/h2-13,26,28H,14-17H2,1H3.
What are the key properties of 2-(2-phenylacetyl)oxyethyl 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-(2-phenylacetyl)oxyethyl 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 646.11 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylacetyl)oxyethyl 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 90992896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).