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

C14H12BrClINS — CID 107631990

IUPAC2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESClc1ccc(NC2CCCc3sc(Br)cc32)c(I)c1
InChIInChI=1S/C14H12BrClINS/c15-14-7-9-11(2-1-3-13(9)19-14)18-12-5-4-8(16)6-10(12)17/h4-7,11,18H,1-3H2
InChIKeyXRLIVHYXYJNSGF-UHFFFAOYSA-N
MW468.59 g/mol
LogP6.26
Rot. Bonds2

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

2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 107631990) has the molecular formula C14H12BrClINS and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID107631990
Molecular FormulaC14H12BrClINS
Molecular Weight468.59 g/mol
Exact Mass466.86
IUPAC Name2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESClc1ccc(NC2CCCc3sc(Br)cc32)c(I)c1
InChIInChI=1S/C14H12BrClINS/c15-14-7-9-11(2-1-3-13(9)19-14)18-12-5-4-8(16)6-10(12)17/h4-7,11,18H,1-3H2
InChIKeyXRLIVHYXYJNSGF-UHFFFAOYSA-N
XLogP6.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686930
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
2-chloro-N-(4-chloro-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686147
5-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 107632388
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
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide
CID 82687291
4-chloro-N-cyclopropyl-2-iodoaniline
CID 107632159
4-chloro-N-cyclohexyl-2-iodoaniline
CID 107631445
2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687029
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-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 107631990) is 2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Clc1ccc(NC2CCCc3sc(Br)cc32)c(I)c1.
What is the InChIKey of 2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is XRLIVHYXYJNSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClINS/c15-14-7-9-11(2-1-3-13(9)19-14)18-12-5-4-8(16)6-10(12)17/h4-7,11,18H,1-3H2.
What are the key properties of 2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 468.59 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 107631990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).