3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide

C15H14BrFN2OS — CID 82687291

IUPAC3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide
SMILESNC(=O)c1ccc(F)c(NC2CCCc3sc(Br)cc32)c1
InChIInChI=1S/C15H14BrFN2OS/c16-14-7-9-11(2-1-3-13(9)21-14)19-12-6-8(15(18)20)4-5-10(12)17/h4-7,11,19H,1-3H2,(H2,18,20)
InChIKeyCHMSTIWEBALFET-UHFFFAOYSA-N
MW369.26 g/mol
LogP4.24
Rot. Bonds3

About 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide

3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide (PubChem CID 82687291) has the molecular formula C15H14BrFN2OS and a molecular weight of 369.26 g/mol. Its IUPAC name is 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide
PubChem CID82687291
Molecular FormulaC15H14BrFN2OS
Molecular Weight369.26 g/mol
Exact Mass368.00
IUPAC Name3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide
SMILESNC(=O)c1ccc(F)c(NC2CCCc3sc(Br)cc32)c1
InChIInChI=1S/C15H14BrFN2OS/c16-14-7-9-11(2-1-3-13(9)21-14)19-12-6-8(15(18)20)4-5-10(12)17/h4-7,11,19H,1-3H2,(H2,18,20)
InChIKeyCHMSTIWEBALFET-UHFFFAOYSA-N
XLogP4.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide?
The IUPAC name of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide (CID 82687291) is 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide.
What is the SMILES notation for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide?
The canonical SMILES for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide is NC(=O)c1ccc(F)c(NC2CCCc3sc(Br)cc32)c1.
What is the InChIKey of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide?
The InChIKey is CHMSTIWEBALFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2OS/c16-14-7-9-11(2-1-3-13(9)21-14)19-12-6-8(15(18)20)4-5-10(12)17/h4-7,11,19H,1-3H2,(H2,18,20).
What are the key properties of 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide?
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide has a molecular weight of 369.26 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide is sourced from PubChem (CID 82687291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).