(2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane

C17H14O2S — CID 87761159

IUPAC(2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane
SMILESc1ccc(C(Oc2cccc3ccsc23)[C@@H]2CO2)cc1
InChIInChI=1S/C17H14O2S/c1-2-5-12(6-3-1)16(15-11-18-15)19-14-8-4-7-13-9-10-20-17(13)14/h1-10,15-16H,11H2/t15-,16?/m0/s1
InChIKeyZJPBHRYIMQTMRH-VYRBHSGPSA-N
MW282.36 g/mol
LogP4.42
Rot. Bonds4

About (2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane

(2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane (PubChem CID 87761159) has the molecular formula C17H14O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is (2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane
PubChem CID87761159
Molecular FormulaC17H14O2S
Molecular Weight282.36 g/mol
Exact Mass282.07
IUPAC Name(2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane
SMILESc1ccc(C(Oc2cccc3ccsc23)[C@@H]2CO2)cc1
InChIInChI=1S/C17H14O2S/c1-2-5-12(6-3-1)16(15-11-18-15)19-14-8-4-7-13-9-10-20-17(13)14/h1-10,15-16H,11H2/t15-,16?/m0/s1
InChIKeyZJPBHRYIMQTMRH-VYRBHSGPSA-N
XLogP4.42
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane?
The IUPAC name of (2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane (CID 87761159) is (2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane.
What is the SMILES notation for (2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane?
The canonical SMILES for (2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane is c1ccc(C(Oc2cccc3ccsc23)[C@@H]2CO2)cc1.
What is the InChIKey of (2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane?
The InChIKey is ZJPBHRYIMQTMRH-VYRBHSGPSA-N. The full InChI is InChI=1S/C17H14O2S/c1-2-5-12(6-3-1)16(15-11-18-15)19-14-8-4-7-13-9-10-20-17(13)14/h1-10,15-16H,11H2/t15-,16?/m0/s1.
What are the key properties of (2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane?
(2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane has a molecular weight of 282.36 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-benzothiophen-7-yloxy(phenyl)methyl]oxirane is sourced from PubChem (CID 87761159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).