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

C14H12BrCl2NS — CID 82686930

IUPAC2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESClc1ccc(Cl)c(NC2CCCc3sc(Br)cc32)c1
InChIInChI=1S/C14H12BrCl2NS/c15-14-7-9-11(2-1-3-13(9)19-14)18-12-6-8(16)4-5-10(12)17/h4-7,11,18H,1-3H2
InChIKeyKFHHAWJRUFBCTM-UHFFFAOYSA-N
MW377.13 g/mol
LogP6.31
Rot. Bonds2

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

2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686930) has the molecular formula C14H12BrCl2NS and a molecular weight of 377.13 g/mol. Its IUPAC name is 2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686930
Molecular FormulaC14H12BrCl2NS
Molecular Weight377.13 g/mol
Exact Mass374.93
IUPAC Name2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESClc1ccc(Cl)c(NC2CCCc3sc(Br)cc32)c1
InChIInChI=1S/C14H12BrCl2NS/c15-14-7-9-11(2-1-3-13(9)19-14)18-12-6-8(16)4-5-10(12)17/h4-7,11,18H,1-3H2
InChIKeyKFHHAWJRUFBCTM-UHFFFAOYSA-N
XLogP6.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.13
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107631990
2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
CID 82012374
2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686940
1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
CID 82012741
2-chloro-N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686147
2-chloro-N-(2-chloro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689896
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide
CID 82687291
5-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-chlorobenzamide
CID 82686883
2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687029
2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687127
2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686846
2-bromo-N-(3-chloro-4-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82012021

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686930) is 2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Clc1ccc(Cl)c(NC2CCCc3sc(Br)cc32)c1.
What is the InChIKey of 2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is KFHHAWJRUFBCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NS/c15-14-7-9-11(2-1-3-13(9)19-14)18-12-6-8(16)4-5-10(12)17/h4-7,11,18H,1-3H2.
What are the key properties of 2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 377.13 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).