4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine

C15H16BrClN2S — CID 81251956

IUPAC4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NC1CCc2sc(Cl)cc21
InChIInChI=1S/C15H16BrClN2S/c1-19(2)13-5-3-9(16)7-12(13)18-11-4-6-14-10(11)8-15(17)20-14/h3,5,7-8,11,18H,4,6H2,1-2H3
InChIKeyLZARKMSDBYZHOX-UHFFFAOYSA-N
MW371.73 g/mol
LogP5.33
Rot. Bonds3

About 4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine

4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine (PubChem CID 81251956) has the molecular formula C15H16BrClN2S and a molecular weight of 371.73 g/mol. Its IUPAC name is 4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine
PubChem CID81251956
Molecular FormulaC15H16BrClN2S
Molecular Weight371.73 g/mol
Exact Mass369.99
IUPAC Name4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NC1CCc2sc(Cl)cc21
InChIInChI=1S/C15H16BrClN2S/c1-19(2)13-5-3-9(16)7-12(13)18-11-4-6-14-10(11)8-15(17)20-14/h3,5,7-8,11,18H,4,6H2,1-2H3
InChIKeyLZARKMSDBYZHOX-UHFFFAOYSA-N
XLogP5.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.73
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 66109938
4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66110922
4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine
CID 66110955
4-bromo-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 66111702
N-[4-bromo-2-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81234124
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81234498
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81246650
N-(5-bromo-2-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251720
N-(2-bromo-4,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251835
N-(4-bromo-3-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252304
N-(4-bromo-2-fluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252371
N-(4-bromo-2,6-difluorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252411

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine (CID 81251956) is 4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine is CN(C)c1ccc(Br)cc1NC1CCc2sc(Cl)cc21.
What is the InChIKey of 4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine?
The InChIKey is LZARKMSDBYZHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN2S/c1-19(2)13-5-3-9(16)7-12(13)18-11-4-6-14-10(11)8-15(17)20-14/h3,5,7-8,11,18H,4,6H2,1-2H3.
What are the key properties of 4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine?
4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine has a molecular weight of 371.73 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 81251956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).