[6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone

C22H11F3N2OS — CID 127035996

IUPAC[6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc2c(F)c(F)c(-n3cnc4ccccc43)c(F)c2s1
InChIInChI=1S/C22H11F3N2OS/c23-17-13-10-16(21(28)12-6-2-1-3-7-12)29-22(13)19(25)20(18(17)24)27-11-26-14-8-4-5-9-15(14)27/h1-11H
InChIKeyBBVCTLWZEGIBDO-UHFFFAOYSA-N
MW408.40 g/mol
LogP5.89
Rot. Bonds3

About [6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone

[6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone (PubChem CID 127035996) has the molecular formula C22H11F3N2OS and a molecular weight of 408.40 g/mol. Its IUPAC name is [6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone
PubChem CID127035996
Molecular FormulaC22H11F3N2OS
Molecular Weight408.40 g/mol
Exact Mass408.05
IUPAC Name[6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc2c(F)c(F)c(-n3cnc4ccccc43)c(F)c2s1
InChIInChI=1S/C22H11F3N2OS/c23-17-13-10-16(21(28)12-6-2-1-3-7-12)29-22(13)19(25)20(18(17)24)27-11-26-14-8-4-5-9-15(14)27/h1-11H
InChIKeyBBVCTLWZEGIBDO-UHFFFAOYSA-N
XLogP5.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.40
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone?
The IUPAC name of [6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone (CID 127035996) is [6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone?
The canonical SMILES for [6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone is O=C(c1ccccc1)c1cc2c(F)c(F)c(-n3cnc4ccccc43)c(F)c2s1.
What is the InChIKey of [6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone?
The InChIKey is BBVCTLWZEGIBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F3N2OS/c23-17-13-10-16(21(28)12-6-2-1-3-7-12)29-22(13)19(25)20(18(17)24)27-11-26-14-8-4-5-9-15(14)27/h1-11H.
What are the key properties of [6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone?
[6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone has a molecular weight of 408.40 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 127035996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).