ethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate

C20H19F2NO2S — CID 156548587

IUPACethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(F)c1CN1C(=S)C(C)(C)c2ccccc21
InChIInChI=1S/C20H19F2NO2S/c1-4-25-18(24)12-9-10-15(21)17(22)13(12)11-23-16-8-6-5-7-14(16)20(2,3)19(23)26/h5-10H,4,11H2,1-3H3
InChIKeyDGSFUCLGYTYWET-UHFFFAOYSA-N
MW375.44 g/mol
LogP4.77
Rot. Bonds4

About ethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate

ethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate (PubChem CID 156548587) has the molecular formula C20H19F2NO2S and a molecular weight of 375.44 g/mol. Its IUPAC name is ethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate.

Molecular Properties

Compound Nameethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate
PubChem CID156548587
Molecular FormulaC20H19F2NO2S
Molecular Weight375.44 g/mol
Exact Mass375.11
IUPAC Nameethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(F)c1CN1C(=S)C(C)(C)c2ccccc21
InChIInChI=1S/C20H19F2NO2S/c1-4-25-18(24)12-9-10-15(21)17(22)13(12)11-23-16-8-6-5-7-14(16)20(2,3)19(23)26/h5-10H,4,11H2,1-3H3
InChIKeyDGSFUCLGYTYWET-UHFFFAOYSA-N
XLogP4.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3,3-dimethylindole-2-thione
CID 848846
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 2-pyrrol-1-ylbenzoate
CID 12673310
ethyl 3-bromo-2-(bromomethyl)-4-fluorobenzoate
CID 131266769
ethyl 4-amino-3-fluoro-2-methylbenzoate
CID 131583478
ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate
CID 134644517
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
ethyl 2-bromo-4-fluoro-3-methylbenzoate
CID 131143922
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-ethoxybenzoate
CID 7668993
ethyl 2-(bromomethyl)-3-cyano-4-fluorobenzoate
CID 131396832

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate?
The IUPAC name of ethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate (CID 156548587) is ethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate.
What is the SMILES notation for ethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate?
The canonical SMILES for ethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate is CCOC(=O)c1ccc(F)c(F)c1CN1C(=S)C(C)(C)c2ccccc21.
What is the InChIKey of ethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate?
The InChIKey is DGSFUCLGYTYWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO2S/c1-4-25-18(24)12-9-10-15(21)17(22)13(12)11-23-16-8-6-5-7-14(16)20(2,3)19(23)26/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate?
ethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate has a molecular weight of 375.44 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,3-dimethyl-2-sulfanylideneindol-1-yl)methyl]-3,4-difluorobenzoate is sourced from PubChem (CID 156548587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).