2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol

C22H18O3S — CID 141409055

IUPAC2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol
SMILESCC(O)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccccc1
InChIInChI=1S/C22H18O3S/c1-14(23)17-9-5-6-10-18(17)22-21(25-16-7-3-2-4-8-16)19-12-11-15(24)13-20(19)26-22/h2-14,23-24H,1H3
InChIKeyNNSPEUJVHYOWCE-UHFFFAOYSA-N
MW362.45 g/mol
LogP6.12
Rot. Bonds4

About 2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol

2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol (PubChem CID 141409055) has the molecular formula C22H18O3S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol
PubChem CID141409055
Molecular FormulaC22H18O3S
Molecular Weight362.45 g/mol
Exact Mass362.10
IUPAC Name2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol
SMILESCC(O)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccccc1
InChIInChI=1S/C22H18O3S/c1-14(23)17-9-5-6-10-18(17)22-21(25-16-7-3-2-4-8-16)19-12-11-15(24)13-20(19)26-22/h2-14,23-24H,1H3
InChIKeyNNSPEUJVHYOWCE-UHFFFAOYSA-N
XLogP6.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol?
The IUPAC name of 2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol (CID 141409055) is 2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol.
What is the SMILES notation for 2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol?
The canonical SMILES for 2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol is CC(O)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccccc1.
What is the InChIKey of 2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol?
The InChIKey is NNSPEUJVHYOWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3S/c1-14(23)17-9-5-6-10-18(17)22-21(25-16-7-3-2-4-8-16)19-12-11-15(24)13-20(19)26-22/h2-14,23-24H,1H3.
What are the key properties of 2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol?
2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol has a molecular weight of 362.45 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxyethyl)phenyl]-3-phenoxy-1-benzothiophen-6-ol is sourced from PubChem (CID 141409055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).