(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone

C34H36F2N2O4S — CID 139408648

IUPAC(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(OC3CCCCO3)ccc2c1Oc1ccc(NC2CN(CCCF)C2)cc1
InChIInChI=1S/C34H36F2N2O4S/c1-21-16-23(36)17-22(2)31(21)32(39)34-33(28-12-11-27(18-29(28)43-34)41-30-6-3-4-15-40-30)42-26-9-7-24(8-10-26)37-25-19-38(20-25)14-5-13-35/h7-12,16-18,25,30,37H,3-6,13-15,19-20H2,1-2H3
InChIKeyQQDHKZHCCSIITP-UHFFFAOYSA-N
MW606.74 g/mol
LogP8.04
Rot. Bonds11

About (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone

(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone (PubChem CID 139408648) has the molecular formula C34H36F2N2O4S and a molecular weight of 606.74 g/mol. Its IUPAC name is (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone
PubChem CID139408648
Molecular FormulaC34H36F2N2O4S
Molecular Weight606.74 g/mol
Exact Mass606.24
IUPAC Name(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(OC3CCCCO3)ccc2c1Oc1ccc(NC2CN(CCCF)C2)cc1
InChIInChI=1S/C34H36F2N2O4S/c1-21-16-23(36)17-22(2)31(21)32(39)34-33(28-12-11-27(18-29(28)43-34)41-30-6-3-4-15-40-30)42-26-9-7-24(8-10-26)37-25-19-38(20-25)14-5-13-35/h7-12,16-18,25,30,37H,3-6,13-15,19-20H2,1-2H3
InChIKeyQQDHKZHCCSIITP-UHFFFAOYSA-N
XLogP8.04
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]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 (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone?
The IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone (CID 139408648) is (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone is Cc1cc(F)cc(C)c1C(=O)c1sc2cc(OC3CCCCO3)ccc2c1Oc1ccc(NC2CN(CCCF)C2)cc1.
What is the InChIKey of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone?
The InChIKey is QQDHKZHCCSIITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N2O4S/c1-21-16-23(36)17-22(2)31(21)32(39)34-33(28-12-11-27(18-29(28)43-34)41-30-6-3-4-15-40-30)42-26-9-7-24(8-10-26)37-25-19-38(20-25)14-5-13-35/h7-12,16-18,25,30,37H,3-6,13-15,19-20H2,1-2H3.
What are the key properties of (4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone?
(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone has a molecular weight of 606.74 g/mol, XLogP of 8.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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]amino]phenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 139408648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).