N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H17BrClNS — CID 82690368

IUPACN-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCc1cc(Br)ccc1NC1CCCc2sc(Cl)cc21
InChIInChI=1S/C16H17BrClNS/c1-2-10-8-11(17)6-7-13(10)19-14-4-3-5-15-12(14)9-16(18)20-15/h6-9,14,19H,2-5H2,1H3
InChIKeyOXMCGKHIIVEJBP-UHFFFAOYSA-N
MW370.74 g/mol
LogP6.22
Rot. Bonds3

About N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690368) has the molecular formula C16H17BrClNS and a molecular weight of 370.74 g/mol. Its IUPAC name is N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690368
Molecular FormulaC16H17BrClNS
Molecular Weight370.74 g/mol
Exact Mass369.00
IUPAC NameN-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCCc1cc(Br)ccc1NC1CCCc2sc(Cl)cc21
InChIInChI=1S/C16H17BrClNS/c1-2-10-8-11(17)6-7-13(10)19-14-4-3-5-15-12(14)9-16(18)20-15/h6-9,14,19H,2-5H2,1H3
InChIKeyOXMCGKHIIVEJBP-UHFFFAOYSA-N
XLogP6.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.74
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251718
2-chloro-N-(2,4-dibromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251839
N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690319
2-chloro-N-(2-ethyl-6-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689949
2-chloro-N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686147
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
4-bromo-N-cyclopentyl-2-ethylaniline
CID 81292169
N-(4-bromo-2-ethylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 81292486
2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103411369
2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686846
2-chloro-N-pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687335
3-(4-bromo-2-ethylanilino)azepan-2-one
CID 81292544

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690368) is N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CCc1cc(Br)ccc1NC1CCCc2sc(Cl)cc21.
What is the InChIKey of N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is OXMCGKHIIVEJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNS/c1-2-10-8-11(17)6-7-13(10)19-14-4-3-5-15-12(14)9-16(18)20-15/h6-9,14,19H,2-5H2,1H3.
What are the key properties of N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 370.74 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).