methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate

C15H13BrF2O5S — CID 132821473

IUPACmethyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)C(F)(F)SC1(C(=O)OC)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C15H13BrF2O5S/c1-3-23-13(21)15(17,18)24-14(12(20)22-2)7-8-6-9(16)4-5-10(8)11(14)19/h4-6H,3,7H2,1-2H3
InChIKeyIDEYWXYRFMRRDX-UHFFFAOYSA-N
MW423.23 g/mol
LogP2.99
Rot. Bonds5

About methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate

methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate (PubChem CID 132821473) has the molecular formula C15H13BrF2O5S and a molecular weight of 423.23 g/mol. Its IUPAC name is methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate
PubChem CID132821473
Molecular FormulaC15H13BrF2O5S
Molecular Weight423.23 g/mol
Exact Mass421.96
IUPAC Namemethyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)C(F)(F)SC1(C(=O)OC)Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C15H13BrF2O5S/c1-3-23-13(21)15(17,18)24-14(12(20)22-2)7-8-6-9(16)4-5-10(8)11(14)19/h4-6H,3,7H2,1-2H3
InChIKeyIDEYWXYRFMRRDX-UHFFFAOYSA-N
XLogP2.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate
CID 164686557
benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate
CID 134844255
ethyl 6-bromo-3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylate
CID 59778158
methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63631176
ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
CID 71059492
methyl 5-bromo-2-methyl-1,3-dihydroindole-2-carboxylate
CID 117193320
ethyl 2-(5-bromo-2-fluorophenoxy)-2,2-difluoroacetate
CID 114671586
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
tert-butyl 5-methyl-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate
CID 102529673
ethyl 6-bromo-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carboxylate
CID 67099405
ethyl 6-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63632055
ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
CID 171246879

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate (CID 132821473) is methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate is CCOC(=O)C(F)(F)SC1(C(=O)OC)Cc2cc(Br)ccc2C1=O.
What is the InChIKey of methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate?
The InChIKey is IDEYWXYRFMRRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2O5S/c1-3-23-13(21)15(17,18)24-14(12(20)22-2)7-8-6-9(16)4-5-10(8)11(14)19/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate?
methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate has a molecular weight of 423.23 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 132821473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).