4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one

C29H23FN4O2S — CID 155457739

IUPAC4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one
SMILESCc1cc(F)cc(C)c1Oc1ccc(N)cc1-c1cn(C)c(=O)c2sc(-c3nc4ccccc4[nH]3)cc12
InChIInChI=1S/C29H23FN4O2S/c1-15-10-17(30)11-16(2)26(15)36-24-9-8-18(31)12-19(24)21-14-34(3)29(35)27-20(21)13-25(37-27)28-32-22-6-4-5-7-23(22)33-28/h4-14H,31H2,1-3H3,(H,32,33)
InChIKeyCIULYDKQCQCYGT-UHFFFAOYSA-N
MW510.59 g/mol
LogP6.94
Rot. Bonds4

About 4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one

4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one (PubChem CID 155457739) has the molecular formula C29H23FN4O2S and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one
PubChem CID155457739
Molecular FormulaC29H23FN4O2S
Molecular Weight510.59 g/mol
Exact Mass510.15
IUPAC Name4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one
SMILESCc1cc(F)cc(C)c1Oc1ccc(N)cc1-c1cn(C)c(=O)c2sc(-c3nc4ccccc4[nH]3)cc12
InChIInChI=1S/C29H23FN4O2S/c1-15-10-17(30)11-16(2)26(15)36-24-9-8-18(31)12-19(24)21-14-34(3)29(35)27-20(21)13-25(37-27)28-32-22-6-4-5-7-23(22)33-28/h4-14H,31H2,1-3H3,(H,32,33)
InChIKeyCIULYDKQCQCYGT-UHFFFAOYSA-N
XLogP6.94
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one?
The IUPAC name of 4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one (CID 155457739) is 4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one is Cc1cc(F)cc(C)c1Oc1ccc(N)cc1-c1cn(C)c(=O)c2sc(-c3nc4ccccc4[nH]3)cc12.
What is the InChIKey of 4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one?
The InChIKey is CIULYDKQCQCYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O2S/c1-15-10-17(30)11-16(2)26(15)36-24-9-8-18(31)12-19(24)21-14-34(3)29(35)27-20(21)13-25(37-27)28-32-22-6-4-5-7-23(22)33-28/h4-14H,31H2,1-3H3,(H,32,33).
What are the key properties of 4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one?
4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one has a molecular weight of 510.59 g/mol, XLogP of 6.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-2-(1H-benzimidazol-2-yl)-6-methylthieno[2,3-c]pyridin-7-one is sourced from PubChem (CID 155457739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).