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

C28H28FNO3S — CID 137488567

IUPAC(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(propan-2-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(CCNC(C)C)cc1
InChIInChI=1S/C28H28FNO3S/c1-16(2)30-12-11-19-5-8-22(9-6-19)33-27-23-10-7-21(31)15-24(23)34-28(27)26(32)25-17(3)13-20(29)14-18(25)4/h5-10,13-16,30-31H,11-12H2,1-4H3
InChIKeyZPEHSZZNVHGSNO-UHFFFAOYSA-N
MW477.60 g/mol
LogP6.93
Rot. Bonds8

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

(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(propan-2-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone (PubChem CID 137488567) has the molecular formula C28H28FNO3S and a molecular weight of 477.60 g/mol. Its IUPAC name is (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(propan-2-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(propan-2-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone
PubChem CID137488567
Molecular FormulaC28H28FNO3S
Molecular Weight477.60 g/mol
Exact Mass477.18
IUPAC Name(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(propan-2-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(CCNC(C)C)cc1
InChIInChI=1S/C28H28FNO3S/c1-16(2)30-12-11-19-5-8-22(9-6-19)33-27-23-10-7-21(31)15-24(23)34-28(27)26(32)25-17(3)13-20(29)14-18(25)4/h5-10,13-16,30-31H,11-12H2,1-4H3
InChIKeyZPEHSZZNVHGSNO-UHFFFAOYSA-N
XLogP6.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(propan-2-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone?
The IUPAC name of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(propan-2-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone (CID 137488567) is (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(propan-2-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(propan-2-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(propan-2-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone is Cc1cc(F)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(CCNC(C)C)cc1.
What is the InChIKey of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(propan-2-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone?
The InChIKey is ZPEHSZZNVHGSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO3S/c1-16(2)30-12-11-19-5-8-22(9-6-19)33-27-23-10-7-21(31)15-24(23)34-28(27)26(32)25-17(3)13-20(29)14-18(25)4/h5-10,13-16,30-31H,11-12H2,1-4H3.
What are the key properties of (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(propan-2-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone?
(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(propan-2-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone has a molecular weight of 477.60 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-(propan-2-ylamino)ethyl]phenoxy]-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 137488567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).