N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide

C16H17BrFNOS2 — CID 91239543

IUPACN-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide
SMILESCC(CCC(=O)NCc1cc(Br)cs1)Sc1ccc(F)cc1
InChIInChI=1S/C16H17BrFNOS2/c1-11(22-14-5-3-13(18)4-6-14)2-7-16(20)19-9-15-8-12(17)10-21-15/h3-6,8,10-11H,2,7,9H2,1H3,(H,19,20)
InChIKeyBLEOLOSHUHVFJG-UHFFFAOYSA-N
MW402.35 g/mol
LogP5.23
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide

N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide (PubChem CID 91239543) has the molecular formula C16H17BrFNOS2 and a molecular weight of 402.35 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide
PubChem CID91239543
Molecular FormulaC16H17BrFNOS2
Molecular Weight402.35 g/mol
Exact Mass400.99
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide
SMILESCC(CCC(=O)NCc1cc(Br)cs1)Sc1ccc(F)cc1
InChIInChI=1S/C16H17BrFNOS2/c1-11(22-14-5-3-13(18)4-6-14)2-7-16(20)19-9-15-8-12(17)10-21-15/h3-6,8,10-11H,2,7,9H2,1H3,(H,19,20)
InChIKeyBLEOLOSHUHVFJG-UHFFFAOYSA-N
XLogP5.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide (CID 91239543) is N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide is CC(CCC(=O)NCc1cc(Br)cs1)Sc1ccc(F)cc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide?
The InChIKey is BLEOLOSHUHVFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNOS2/c1-11(22-14-5-3-13(18)4-6-14)2-7-16(20)19-9-15-8-12(17)10-21-15/h3-6,8,10-11H,2,7,9H2,1H3,(H,19,20).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide?
N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide has a molecular weight of 402.35 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-4-(4-fluorophenyl)sulfanylpentanamide is sourced from PubChem (CID 91239543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).