2-benzothiophen-1-amine;methyl formate

C10H11NO2S — CID 159726940

IUPAC2-benzothiophen-1-amine;methyl formate
SMILESCOC=O.Nc1scc2ccccc12
InChIInChI=1S/C8H7NS.C2H4O2/c9-8-7-4-2-1-3-6(7)5-10-8;1-4-2-3/h1-5H,9H2;2H,1H3
InChIKeyNATGVLJZXTUWHW-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.27
Rot. Bonds1

About 2-benzothiophen-1-amine;methyl formate

2-benzothiophen-1-amine;methyl formate (PubChem CID 159726940) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-benzothiophen-1-amine;methyl formate.

Molecular Properties

Compound Name2-benzothiophen-1-amine;methyl formate
PubChem CID159726940
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name2-benzothiophen-1-amine;methyl formate
SMILESCOC=O.Nc1scc2ccccc12
InChIInChI=1S/C8H7NS.C2H4O2/c9-8-7-4-2-1-3-6(7)5-10-8;1-4-2-3/h1-5H,9H2;2H,1H3
InChIKeyNATGVLJZXTUWHW-UHFFFAOYSA-N
XLogP2.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzothiophen-1-amine;methyl formate?
The IUPAC name of 2-benzothiophen-1-amine;methyl formate (CID 159726940) is 2-benzothiophen-1-amine;methyl formate.
What is the SMILES notation for 2-benzothiophen-1-amine;methyl formate?
The canonical SMILES for 2-benzothiophen-1-amine;methyl formate is COC=O.Nc1scc2ccccc12.
What is the InChIKey of 2-benzothiophen-1-amine;methyl formate?
The InChIKey is NATGVLJZXTUWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS.C2H4O2/c9-8-7-4-2-1-3-6(7)5-10-8;1-4-2-3/h1-5H,9H2;2H,1H3.
What are the key properties of 2-benzothiophen-1-amine;methyl formate?
2-benzothiophen-1-amine;methyl formate has a molecular weight of 209.27 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzothiophen-1-amine;methyl formate is sourced from PubChem (CID 159726940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).