N-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide

C12H11BrClNOS — CID 174595515

IUPACN-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide
SMILESCN(C=O)c1cc(Cl)cc2c(CCBr)csc12
InChIInChI=1S/C12H11BrClNOS/c1-15(7-16)11-5-9(14)4-10-8(2-3-13)6-17-12(10)11/h4-7H,2-3H2,1H3
InChIKeyVEYLJRYCLXCPCL-UHFFFAOYSA-N
MW332.65 g/mol
LogP4.08
Rot. Bonds4

About N-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide

N-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide (PubChem CID 174595515) has the molecular formula C12H11BrClNOS and a molecular weight of 332.65 g/mol. Its IUPAC name is N-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide.

Molecular Properties

Compound NameN-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide
PubChem CID174595515
Molecular FormulaC12H11BrClNOS
Molecular Weight332.65 g/mol
Exact Mass330.94
IUPAC NameN-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide
SMILESCN(C=O)c1cc(Cl)cc2c(CCBr)csc12
InChIInChI=1S/C12H11BrClNOS/c1-15(7-16)11-5-9(14)4-10-8(2-3-13)6-17-12(10)11/h4-7H,2-3H2,1H3
InChIKeyVEYLJRYCLXCPCL-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.65
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide?
The IUPAC name of N-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide (CID 174595515) is N-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide.
What is the SMILES notation for N-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide?
The canonical SMILES for N-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide is CN(C=O)c1cc(Cl)cc2c(CCBr)csc12.
What is the InChIKey of N-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide?
The InChIKey is VEYLJRYCLXCPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNOS/c1-15(7-16)11-5-9(14)4-10-8(2-3-13)6-17-12(10)11/h4-7H,2-3H2,1H3.
What are the key properties of N-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide?
N-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide has a molecular weight of 332.65 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide is sourced from PubChem (CID 174595515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).