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4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide

C14H11FN2OS — CID 106385416

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cc[nH]c1)c1cc2c(F)cccc2s1
InChIInChI=1S/C14H11FN2OS/c15-11-2-1-3-12-10(11)6-13(19-12)14(18)17-8-9-4-5-16-7-9/h1-7,16H,8H2,(H,17,18)
InChIKeyQTXRJUUBXYGAMD-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.30
Rot. Bonds3

About 4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 106385416) has the molecular formula C14H11FN2OS and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID106385416
Molecular FormulaC14H11FN2OS
Molecular Weight274.32 g/mol
Exact Mass274.06
IUPAC Name4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cc[nH]c1)c1cc2c(F)cccc2s1
InChIInChI=1S/C14H11FN2OS/c15-11-2-1-3-12-10(11)6-13(19-12)14(18)17-8-9-4-5-16-7-9/h1-7,16H,8H2,(H,17,18)
InChIKeyQTXRJUUBXYGAMD-UHFFFAOYSA-N
XLogP3.30
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide (CID 106385416) is 4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide is O=C(NCc1cc[nH]c1)c1cc2c(F)cccc2s1.
What is the InChIKey of 4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is QTXRJUUBXYGAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2OS/c15-11-2-1-3-12-10(11)6-13(19-12)14(18)17-8-9-4-5-16-7-9/h1-7,16H,8H2,(H,17,18).
What are the key properties of 4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 274.32 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1H-pyrrol-3-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106385416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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