2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile

C23H19F2N3O2S — CID 171734921

IUPAC2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile
SMILESCOc1ccc(-c2sc(C(=O)N3CCNCC3)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C23H19F2N3O2S/c1-30-20-5-4-15(11-19(20)25)22-17(14-2-3-16(13-26)18(24)10-14)12-21(31-22)23(29)28-8-6-27-7-9-28/h2-5,10-12,27H,6-9H2,1H3
InChIKeyDRYJPEAQHCLWBI-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.29
Rot. Bonds4

About 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile

2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile (PubChem CID 171734921) has the molecular formula C23H19F2N3O2S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile
PubChem CID171734921
Molecular FormulaC23H19F2N3O2S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile
SMILESCOc1ccc(-c2sc(C(=O)N3CCNCC3)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C23H19F2N3O2S/c1-30-20-5-4-15(11-19(20)25)22-17(14-2-3-16(13-26)18(24)10-14)12-21(31-22)23(29)28-8-6-27-7-9-28/h2-5,10-12,27H,6-9H2,1H3
InChIKeyDRYJPEAQHCLWBI-UHFFFAOYSA-N
XLogP4.29
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile (CID 171734921) is 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile is COc1ccc(-c2sc(C(=O)N3CCNCC3)cc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile?
The InChIKey is DRYJPEAQHCLWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O2S/c1-30-20-5-4-15(11-19(20)25)22-17(14-2-3-16(13-26)18(24)10-14)12-21(31-22)23(29)28-8-6-27-7-9-28/h2-5,10-12,27H,6-9H2,1H3.
What are the key properties of 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile?
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile has a molecular weight of 439.49 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile is sourced from PubChem (CID 171734921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).