[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate

C14H17NO2S — CID 167469074

IUPAC[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate
SMILESCC(=O)Oc1ccc2scc(CCN(C)C)c2c1
InChIInChI=1S/C14H17NO2S/c1-10(16)17-12-4-5-14-13(8-12)11(9-18-14)6-7-15(2)3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyBJCMHGANVIVFCR-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.93
Rot. Bonds4

About [3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate

[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate (PubChem CID 167469074) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate
PubChem CID167469074
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate
SMILESCC(=O)Oc1ccc2scc(CCN(C)C)c2c1
InChIInChI=1S/C14H17NO2S/c1-10(16)17-12-4-5-14-13(8-12)11(9-18-14)6-7-15(2)3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyBJCMHGANVIVFCR-UHFFFAOYSA-N
XLogP2.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate (CID 167469074) is [3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate is CC(=O)Oc1ccc2scc(CCN(C)C)c2c1.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate?
The InChIKey is BJCMHGANVIVFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-10(16)17-12-4-5-14-13(8-12)11(9-18-14)6-7-15(2)3/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of [3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate?
[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate has a molecular weight of 263.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate is sourced from PubChem (CID 167469074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).