4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine

C15H11BrClNS — CID 112656160

IUPAC4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine
SMILESClc1cnccc1CC(Br)c1cc2ccccc2s1
InChIInChI=1S/C15H11BrClNS/c16-12(7-10-5-6-18-9-13(10)17)15-8-11-3-1-2-4-14(11)19-15/h1-6,8-9,12H,7H2
InChIKeySHFHIAXDRHQMSA-UHFFFAOYSA-N
MW352.68 g/mol
LogP5.63
Rot. Bonds3

About 4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine

4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine (PubChem CID 112656160) has the molecular formula C15H11BrClNS and a molecular weight of 352.68 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine.

Molecular Properties

Compound Name4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine
PubChem CID112656160
Molecular FormulaC15H11BrClNS
Molecular Weight352.68 g/mol
Exact Mass350.95
IUPAC Name4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine
SMILESClc1cnccc1CC(Br)c1cc2ccccc2s1
InChIInChI=1S/C15H11BrClNS/c16-12(7-10-5-6-18-9-13(10)17)15-8-11-3-1-2-4-14(11)19-15/h1-6,8-9,12H,7H2
InChIKeySHFHIAXDRHQMSA-UHFFFAOYSA-N
XLogP5.63
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.68
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzothiophen-2-yl)-2-(3-chloro-4-pyridinyl)ethanamine
CID 112655446
4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine
CID 112656055
4-(2-bromo-2-naphthalen-1-ylethyl)-3-chloropyridine
CID 115985139
2-[1-bromo-2-(2-chlorophenyl)ethyl]-6-fluoro-1-benzothiophene
CID 81104818
4-[2-bromo-2-(2,3-dichlorophenyl)ethyl]-3-chloropyridine
CID 112656071
2-[1-chloro-2-(2-chlorophenyl)ethyl]-1-benzothiophene
CID 63519147
2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene
CID 63445065
4-[2-(1-benzofuran-3-yl)-2-bromoethyl]-3-chloropyridine
CID 112656115
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
2-(3-chloro-4-pyridinyl)-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 112655417
4-[2-bromo-2-(5-methylfuran-3-yl)ethyl]-3-chloropyridine
CID 114824018
1-(1-benzothiophen-2-yl)-2-(2-chlorophenyl)-N-methylethanamine
CID 63527021

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine?
The IUPAC name of 4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine (CID 112656160) is 4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine.
What is the SMILES notation for 4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine?
The canonical SMILES for 4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine is Clc1cnccc1CC(Br)c1cc2ccccc2s1.
What is the InChIKey of 4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine?
The InChIKey is SHFHIAXDRHQMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNS/c16-12(7-10-5-6-18-9-13(10)17)15-8-11-3-1-2-4-14(11)19-15/h1-6,8-9,12H,7H2.
What are the key properties of 4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine?
4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine has a molecular weight of 352.68 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine is sourced from PubChem (CID 112656160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).