(4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone

C30H29F2NO3S — CID 170212816

About (4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone

(4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone (PubChem CID 170212816) has the molecular formula C30H29F2NO3S and a molecular weight of 521.63 g/mol. Its IUPAC name is (4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone.

Molecular Properties

• Compound Name: (4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone
• PubChem CID: 170212816
• Molecular Formula: C30H29F2NO3S
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.18
• IUPAC Name: (4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone
• SMILES: Cc1ccc2c(Oc3ccc(OC4CN(CCCF)C4)cc3)c(C(=O)c3c(C)cc(F)cc3C)sc2c1
• InChI: InChI=1S/C30H29F2NO3S/c1-18-5-10-25-26(13-18)37-30(28(34)27-19(2)14-21(32)15-20(27)3)29(25)36-23-8-6-22(7-9-23)35-24-16-33(17-24)12-4-11-31/h5-10,13-15,24H,4,11-12,16-17H2,1-3H3
• InChIKey: XINMWDCWEHGWML-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone?

The IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone (CID 170212816) is (4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone.

What is the SMILES notation for (4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone?

The canonical SMILES for (4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone is Cc1ccc2c(Oc3ccc(OC4CN(CCCF)C4)cc3)c(C(=O)c3c(C)cc(F)cc3C)sc2c1.

What is the InChIKey of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone?

The InChIKey is XINMWDCWEHGWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO3S/c1-18-5-10-25-26(13-18)37-30(28(34)27-19(2)14-21(32)15-20(27)3)29(25)36-23-8-6-22(7-9-23)35-24-16-33(17-24)12-4-11-31/h5-10,13-15,24H,4,11-12,16-17H2,1-3H3.

What are the key properties of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone?

(4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone has a molecular weight of 521.63 g/mol, XLogP of 7.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 170212816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).