3-hydroxypropyl 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

C23H21ClFNO7S2 — CID 90730677

IUPAC3-hydroxypropyl 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)OCCCO)S(=O)(=O)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C23H21ClFNO7S2/c1-13-19(23(28)33-11-5-10-27)21(20-14(24)6-4-7-15(20)25)22-16(26-13)12-34(29,30)17-8-2-3-9-18(17)35(22,31)32/h2-4,6-9,19,21,27H,5,10-12H2,1H3
InChIKeyMVVZAJHRACWHKO-UHFFFAOYSA-N
MW542.01 g/mol
LogP3.05
Rot. Bonds5

About 3-hydroxypropyl 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

3-hydroxypropyl 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 90730677) has the molecular formula C23H21ClFNO7S2 and a molecular weight of 542.01 g/mol. Its IUPAC name is 3-hydroxypropyl 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 Name3-hydroxypropyl 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 CID90730677
Molecular FormulaC23H21ClFNO7S2
Molecular Weight542.01 g/mol
Exact Mass541.04
IUPAC Name3-hydroxypropyl 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)OCCCO)S(=O)(=O)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C23H21ClFNO7S2/c1-13-19(23(28)33-11-5-10-27)21(20-14(24)6-4-7-15(20)25)22-16(26-13)12-34(29,30)17-8-2-3-9-18(17)35(22,31)32/h2-4,6-9,19,21,27H,5,10-12H2,1H3
InChIKeyMVVZAJHRACWHKO-UHFFFAOYSA-N
XLogP3.05
TPSA127.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.01
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-hydroxypropyl 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 3-hydroxypropyl 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 3-hydroxypropyl 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 90730677) is 3-hydroxypropyl 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 3-hydroxypropyl 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 3-hydroxypropyl 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)OCCCO)S(=O)(=O)c1ccccc1S(=O)(=O)C2.
What is the InChIKey of 3-hydroxypropyl 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 MVVZAJHRACWHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO7S2/c1-13-19(23(28)33-11-5-10-27)21(20-14(24)6-4-7-15(20)25)22-16(26-13)12-34(29,30)17-8-2-3-9-18(17)35(22,31)32/h2-4,6-9,19,21,27H,5,10-12H2,1H3.
What are the key properties of 3-hydroxypropyl 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?
3-hydroxypropyl 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 542.01 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 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 90730677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).