ethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate

C12H7BrF2N2O2S — CID 170967699

IUPACethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate
SMILESCCOC(=O)Nc1sc2c(F)cc(F)c(Br)c2c1C#N
InChIInChI=1S/C12H7BrF2N2O2S/c1-2-19-12(18)17-11-5(4-16)8-9(13)6(14)3-7(15)10(8)20-11/h3H,2H2,1H3,(H,17,18)
InChIKeyVALFBZVTRXTUSA-UHFFFAOYSA-N
MW361.17 g/mol
LogP4.38
Rot. Bonds2

About ethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate

ethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate (PubChem CID 170967699) has the molecular formula C12H7BrF2N2O2S and a molecular weight of 361.17 g/mol. Its IUPAC name is ethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate
PubChem CID170967699
Molecular FormulaC12H7BrF2N2O2S
Molecular Weight361.17 g/mol
Exact Mass359.94
IUPAC Nameethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate
SMILESCCOC(=O)Nc1sc2c(F)cc(F)c(Br)c2c1C#N
InChIInChI=1S/C12H7BrF2N2O2S/c1-2-19-12(18)17-11-5(4-16)8-9(13)6(14)3-7(15)10(8)20-11/h3H,2H2,1H3,(H,17,18)
InChIKeyVALFBZVTRXTUSA-UHFFFAOYSA-N
XLogP4.38
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate 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

ethyl N-(7-bromo-3-cyanothieno[3,2-c]pyridin-2-yl)carbamate
CID 171568049
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180
ethyl N-(5-cyano-3-fluoro-2-methylphenyl)carbamate
CID 61061573
ethyl N-(4-bromo-3-chloro-5-fluorophenyl)carbamate
CID 130542983
ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 55327356
ethyl 3-bromo-2-cyano-4-fluorobenzoate
CID 131412018
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl N-(4-bromo-2-cyanophenyl)carbamate
CID 18367857
tert-butyl N-(3-cyano-7-fluoro-5-hydroxythieno[3,2-c]pyridin-5-ium-2-yl)carbamate
CID 176919442
ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614
ethyl 2,3-dibromo-4,6-difluorobenzoate
CID 134631805
ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1191383

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate?
The IUPAC name of ethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate (CID 170967699) is ethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate.
What is the SMILES notation for ethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate?
The canonical SMILES for ethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate is CCOC(=O)Nc1sc2c(F)cc(F)c(Br)c2c1C#N.
What is the InChIKey of ethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate?
The InChIKey is VALFBZVTRXTUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2N2O2S/c1-2-19-12(18)17-11-5(4-16)8-9(13)6(14)3-7(15)10(8)20-11/h3H,2H2,1H3,(H,17,18).
What are the key properties of ethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate?
ethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate has a molecular weight of 361.17 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-bromo-3-cyano-5,7-difluoro-1-benzothiophen-2-yl)carbamate is sourced from PubChem (CID 170967699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).