6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide

C12H11FINOS — CID 114503955

IUPAC6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCI)c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H11FINOS/c13-9-3-2-8-6-11(17-10(8)7-9)12(16)15-5-1-4-14/h2-3,6-7H,1,4-5H2,(H,15,16)
InChIKeyRHHUNGFTNRAXGA-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.60
Rot. Bonds4

About 6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide

6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide (PubChem CID 114503955) has the molecular formula C12H11FINOS and a molecular weight of 363.20 g/mol. Its IUPAC name is 6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide
PubChem CID114503955
Molecular FormulaC12H11FINOS
Molecular Weight363.20 g/mol
Exact Mass362.96
IUPAC Name6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCI)c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H11FINOS/c13-9-3-2-8-6-11(17-10(8)7-9)12(16)15-5-1-4-14/h2-3,6-7H,1,4-5H2,(H,15,16)
InChIKeyRHHUNGFTNRAXGA-UHFFFAOYSA-N
XLogP3.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104862
N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 114182201
6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 81105182
N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 106157587
N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104542
6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-benzothiophene-2-carboxamide
CID 78913758
6-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 29205600
N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104448
6-fluoro-N-[(2-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115735462
N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104594
5-fluoro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919162
6-fluoro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 81105318

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide (CID 114503955) is 6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide is O=C(NCCCI)c1cc2ccc(F)cc2s1.
What is the InChIKey of 6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is RHHUNGFTNRAXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FINOS/c13-9-3-2-8-6-11(17-10(8)7-9)12(16)15-5-1-4-14/h2-3,6-7H,1,4-5H2,(H,15,16).
What are the key properties of 6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide?
6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 363.20 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114503955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).