N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine

C14H11BrClNS — CID 107619047

IUPACN-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESClc1cc(NC2CSc3ccccc32)ccc1Br
InChIInChI=1S/C14H11BrClNS/c15-11-6-5-9(7-12(11)16)17-13-8-18-14-4-2-1-3-10(13)14/h1-7,13,17H,8H2
InChIKeyGHPDGUGIKBMGFB-UHFFFAOYSA-N
MW340.67 g/mol
LogP5.36
Rot. Bonds2

About N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine

N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 107619047) has the molecular formula C14H11BrClNS and a molecular weight of 340.67 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID107619047
Molecular FormulaC14H11BrClNS
Molecular Weight340.67 g/mol
Exact Mass338.95
IUPAC NameN-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESClc1cc(NC2CSc3ccccc32)ccc1Br
InChIInChI=1S/C14H11BrClNS/c15-11-6-5-9(7-12(11)16)17-13-8-18-14-4-2-1-3-10(13)14/h1-7,13,17H,8H2
InChIKeyGHPDGUGIKBMGFB-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.67
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine (CID 107619047) is N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine is Clc1cc(NC2CSc3ccccc32)ccc1Br.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is GHPDGUGIKBMGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNS/c15-11-6-5-9(7-12(11)16)17-13-8-18-14-4-2-1-3-10(13)14/h1-7,13,17H,8H2.
What are the key properties of N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine?
N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 340.67 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 107619047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).