(7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine

C15H10BrClINS — CID 103220494

IUPAC(7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine
SMILESNC(c1ccc(I)c(Cl)c1)c1csc2c(Br)cccc12
InChIInChI=1S/C15H10BrClINS/c16-11-3-1-2-9-10(7-20-15(9)11)14(19)8-4-5-13(18)12(17)6-8/h1-7,14H,19H2
InChIKeyJQNCHGXREUZPLU-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.97
Rot. Bonds2

About (7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine

(7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine (PubChem CID 103220494) has the molecular formula C15H10BrClINS and a molecular weight of 478.58 g/mol. Its IUPAC name is (7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine.

Molecular Properties

Compound Name(7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine
PubChem CID103220494
Molecular FormulaC15H10BrClINS
Molecular Weight478.58 g/mol
Exact Mass476.85
IUPAC Name(7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine
SMILESNC(c1ccc(I)c(Cl)c1)c1csc2c(Br)cccc12
InChIInChI=1S/C15H10BrClINS/c16-11-3-1-2-9-10(7-20-15(9)11)14(19)8-4-5-13(18)12(17)6-8/h1-7,14H,19H2
InChIKeyJQNCHGXREUZPLU-UHFFFAOYSA-N
XLogP5.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.97
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

(7-bromo-1-benzothiophen-3-yl)-(4-bromophenyl)methanamine
CID 81141985
(7-bromo-1-benzothiophen-3-yl)-(2-chlorophenyl)methanamine
CID 81142277
(7-bromo-1-benzothiophen-3-yl)-(3,5-dimethylphenyl)methanamine
CID 81142574
(7-bromo-1-benzothiophen-3-yl)-(4-chloro-2,5-difluorophenyl)methanamine
CID 82773003
(7-bromo-1-benzothiophen-3-yl)-(2-bromo-4-fluorophenyl)methanamine
CID 81142948
7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene
CID 81146832
(7-bromo-1-benzothiophen-3-yl)-(4-chloro-2-methoxyphenyl)methanamine
CID 81133000
(7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanone
CID 103219795
(4-bromo-3-chloro-2-fluorophenyl)-(3-chloro-4-iodophenyl)methanamine
CID 106764353
(3-chloro-4-iodophenyl)-(4,5-dibromothiophen-2-yl)methanamine
CID 103220480
7-bromo-3-[bromo-(2,4-dichlorophenyl)methyl]-1-benzothiophene
CID 81147356
7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817

Frequently Asked Questions

What is the IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine?
The IUPAC name of (7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine (CID 103220494) is (7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine.
What is the SMILES notation for (7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine?
The canonical SMILES for (7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine is NC(c1ccc(I)c(Cl)c1)c1csc2c(Br)cccc12.
What is the InChIKey of (7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine?
The InChIKey is JQNCHGXREUZPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClINS/c16-11-3-1-2-9-10(7-20-15(9)11)14(19)8-4-5-13(18)12(17)6-8/h1-7,14H,19H2.
What are the key properties of (7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine?
(7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine has a molecular weight of 478.58 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1-benzothiophen-3-yl)-(3-chloro-4-iodophenyl)methanamine is sourced from PubChem (CID 103220494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).