5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine

C10H10ClNOS — CID 131053815

IUPAC5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine
SMILESCOc1sc2ccc(CCl)cc2c1N
InChIInChI=1S/C10H10ClNOS/c1-13-10-9(12)7-4-6(5-11)2-3-8(7)14-10/h2-4H,5,12H2,1H3
InChIKeyVMTHAWWRLMYZMA-UHFFFAOYSA-N
MW227.72 g/mol
LogP3.23
Rot. Bonds2

About 5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine

5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine (PubChem CID 131053815) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is 5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine.

Molecular Properties

Compound Name5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine
PubChem CID131053815
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC Name5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine
SMILESCOc1sc2ccc(CCl)cc2c1N
InChIInChI=1S/C10H10ClNOS/c1-13-10-9(12)7-4-6(5-11)2-3-8(7)14-10/h2-4H,5,12H2,1H3
InChIKeyVMTHAWWRLMYZMA-UHFFFAOYSA-N
XLogP3.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine?
The IUPAC name of 5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine (CID 131053815) is 5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine.
What is the SMILES notation for 5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine?
The canonical SMILES for 5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine is COc1sc2ccc(CCl)cc2c1N.
What is the InChIKey of 5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine?
The InChIKey is VMTHAWWRLMYZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNOS/c1-13-10-9(12)7-4-6(5-11)2-3-8(7)14-10/h2-4H,5,12H2,1H3.
What are the key properties of 5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine?
5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine has a molecular weight of 227.72 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-methoxy-1-benzothiophen-3-amine is sourced from PubChem (CID 131053815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).