1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one

C11H15NOS — CID 16639541

IUPAC1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one
SMILESCCC(=O)c1c(N)sc2c1CCCC2
InChIInChI=1S/C11H15NOS/c1-2-8(13)10-7-5-3-4-6-9(7)14-11(10)12/h2-6,12H2,1H3
InChIKeyPVPSNKCMOSATCZ-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.80
Rot. Bonds2

About 1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one

1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one (PubChem CID 16639541) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one
PubChem CID16639541
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one
SMILESCCC(=O)c1c(N)sc2c1CCCC2
InChIInChI=1S/C11H15NOS/c1-2-8(13)10-7-5-3-4-6-9(7)14-11(10)12/h2-6,12H2,1H3
InChIKeyPVPSNKCMOSATCZ-UHFFFAOYSA-N
XLogP2.80
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one?
The IUPAC name of 1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one (CID 16639541) is 1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one.
What is the SMILES notation for 1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one?
The canonical SMILES for 1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one is CCC(=O)c1c(N)sc2c1CCCC2.
What is the InChIKey of 1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one?
The InChIKey is PVPSNKCMOSATCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-2-8(13)10-7-5-3-4-6-9(7)14-11(10)12/h2-6,12H2,1H3.
What are the key properties of 1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one?
1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one has a molecular weight of 209.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)propan-1-one is sourced from PubChem (CID 16639541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).