[3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone

C29H28FNO3S — CID 137488566

IUPAC[3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C29H28FNO3S/c1-18-15-20(30)16-19(2)26(18)27(33)29-28(24-12-9-22(32)17-25(24)35-29)34-23-10-7-21(8-11-23)31-13-5-3-4-6-14-31/h7-12,15-17,32H,3-6,13-14H2,1-2H3
InChIKeyXUYHWUHEGXDQRE-UHFFFAOYSA-N
MW489.61 g/mol
LogP7.77
Rot. Bonds5

About [3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone

[3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone (PubChem CID 137488566) has the molecular formula C29H28FNO3S and a molecular weight of 489.61 g/mol. Its IUPAC name is [3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
PubChem CID137488566
Molecular FormulaC29H28FNO3S
Molecular Weight489.61 g/mol
Exact Mass489.18
IUPAC Name[3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C29H28FNO3S/c1-18-15-20(30)16-19(2)26(18)27(33)29-28(24-12-9-22(32)17-25(24)35-29)34-23-10-7-21(8-11-23)31-13-5-3-4-6-14-31/h7-12,15-17,32H,3-6,13-14H2,1-2H3
InChIKeyXUYHWUHEGXDQRE-UHFFFAOYSA-N
XLogP7.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone 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 [3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
The IUPAC name of [3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone (CID 137488566) is [3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone.
What is the SMILES notation for [3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
The canonical SMILES for [3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone is Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of [3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
The InChIKey is XUYHWUHEGXDQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO3S/c1-18-15-20(30)16-19(2)26(18)27(33)29-28(24-12-9-22(32)17-25(24)35-29)34-23-10-7-21(8-11-23)31-13-5-3-4-6-14-31/h7-12,15-17,32H,3-6,13-14H2,1-2H3.
What are the key properties of [3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
[3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone has a molecular weight of 489.61 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(azepan-1-yl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone is sourced from PubChem (CID 137488566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).