2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide

C13H14INO2S — CID 10248871

IUPAC2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide
SMILESCOc1ccc2scc(CCNC(=O)CI)c2c1
InChIInChI=1S/C13H14INO2S/c1-17-10-2-3-12-11(6-10)9(8-18-12)4-5-15-13(16)7-14/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeyQUTSJBPNSMCCKK-UHFFFAOYSA-N
MW375.23 g/mol
LogP3.00
Rot. Bonds5

About 2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide

2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide (PubChem CID 10248871) has the molecular formula C13H14INO2S and a molecular weight of 375.23 g/mol. Its IUPAC name is 2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide
PubChem CID10248871
Molecular FormulaC13H14INO2S
Molecular Weight375.23 g/mol
Exact Mass374.98
IUPAC Name2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide
SMILESCOc1ccc2scc(CCNC(=O)CI)c2c1
InChIInChI=1S/C13H14INO2S/c1-17-10-2-3-12-11(6-10)9(8-18-12)4-5-15-13(16)7-14/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeyQUTSJBPNSMCCKK-UHFFFAOYSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide?
The IUPAC name of 2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide (CID 10248871) is 2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide?
The canonical SMILES for 2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide is COc1ccc2scc(CCNC(=O)CI)c2c1.
What is the InChIKey of 2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide?
The InChIKey is QUTSJBPNSMCCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO2S/c1-17-10-2-3-12-11(6-10)9(8-18-12)4-5-15-13(16)7-14/h2-3,6,8H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide?
2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide has a molecular weight of 375.23 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]acetamide is sourced from PubChem (CID 10248871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).