N-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine

C12H12ClNS — CID 117176302

IUPACN-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine
SMILESClc1ccc2sc(CNC3CC3)cc2c1
InChIInChI=1S/C12H12ClNS/c13-9-1-4-12-8(5-9)6-11(15-12)7-14-10-2-3-10/h1,4-6,10,14H,2-3,7H2
InChIKeyZHEWRKGILPRXRT-UHFFFAOYSA-N
MW237.75 g/mol
LogP3.81
Rot. Bonds3

About N-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine

N-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine (PubChem CID 117176302) has the molecular formula C12H12ClNS and a molecular weight of 237.75 g/mol. Its IUPAC name is N-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine
PubChem CID117176302
Molecular FormulaC12H12ClNS
Molecular Weight237.75 g/mol
Exact Mass237.04
IUPAC NameN-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine
SMILESClc1ccc2sc(CNC3CC3)cc2c1
InChIInChI=1S/C12H12ClNS/c13-9-1-4-12-8(5-9)6-11(15-12)7-14-10-2-3-10/h1,4-6,10,14H,2-3,7H2
InChIKeyZHEWRKGILPRXRT-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine?
The IUPAC name of N-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine (CID 117176302) is N-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine is Clc1ccc2sc(CNC3CC3)cc2c1.
What is the InChIKey of N-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine?
The InChIKey is ZHEWRKGILPRXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS/c13-9-1-4-12-8(5-9)6-11(15-12)7-14-10-2-3-10/h1,4-6,10,14H,2-3,7H2.
What are the key properties of N-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine?
N-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine has a molecular weight of 237.75 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-benzothiophen-2-yl)methyl]cyclopropanamine is sourced from PubChem (CID 117176302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).