5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one

C33H31FN4O2S — CID 166885398

IUPAC5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCN1CCC(c2ccc(-c3cc4c(s3)CCN(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4=O)cc2)CC1
InChIInChI=1S/C33H31FN4O2S/c1-37-15-12-21(13-16-37)20-6-8-22(9-7-20)30-19-25-29(41-30)14-17-38(33(25)40)31(24-18-23(34)10-11-28(24)39)32-35-26-4-2-3-5-27(26)36-32/h2-11,18-19,21,31,39H,12-17H2,1H3,(H,35,36)
InChIKeyIXNGWZMLUFVYAF-UHFFFAOYSA-N
MW566.70 g/mol
LogP6.73
Rot. Bonds5

About 5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one

5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one (PubChem CID 166885398) has the molecular formula C33H31FN4O2S and a molecular weight of 566.70 g/mol. Its IUPAC name is 5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one
PubChem CID166885398
Molecular FormulaC33H31FN4O2S
Molecular Weight566.70 g/mol
Exact Mass566.22
IUPAC Name5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCN1CCC(c2ccc(-c3cc4c(s3)CCN(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4=O)cc2)CC1
InChIInChI=1S/C33H31FN4O2S/c1-37-15-12-21(13-16-37)20-6-8-22(9-7-20)30-19-25-29(41-30)14-17-38(33(25)40)31(24-18-23(34)10-11-28(24)39)32-35-26-4-2-3-5-27(26)36-32/h2-11,18-19,21,31,39H,12-17H2,1H3,(H,35,36)
InChIKeyIXNGWZMLUFVYAF-UHFFFAOYSA-N
XLogP6.73
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The IUPAC name of 5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one (CID 166885398) is 5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The canonical SMILES for 5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one is CN1CCC(c2ccc(-c3cc4c(s3)CCN(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4=O)cc2)CC1.
What is the InChIKey of 5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The InChIKey is IXNGWZMLUFVYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O2S/c1-37-15-12-21(13-16-37)20-6-8-22(9-7-20)30-19-25-29(41-30)14-17-38(33(25)40)31(24-18-23(34)10-11-28(24)39)32-35-26-4-2-3-5-27(26)36-32/h2-11,18-19,21,31,39H,12-17H2,1H3,(H,35,36).
What are the key properties of 5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one?
5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one has a molecular weight of 566.70 g/mol, XLogP of 6.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 166885398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).