2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine

C15H12N2OS — CID 79214923

IUPAC2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(C3Cc4ccccc4S3)nc2c1
InChIInChI=1S/C15H12N2OS/c16-10-5-6-12-11(8-10)17-15(18-12)14-7-9-3-1-2-4-13(9)19-14/h1-6,8,14H,7,16H2
InChIKeyXQOSUWJXNVCLGQ-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.80
Rot. Bonds1

About 2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine

2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine (PubChem CID 79214923) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine
PubChem CID79214923
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(C3Cc4ccccc4S3)nc2c1
InChIInChI=1S/C15H12N2OS/c16-10-5-6-12-11(8-10)17-15(18-12)14-7-9-3-1-2-4-13(9)19-14/h1-6,8,14H,7,16H2
InChIKeyXQOSUWJXNVCLGQ-UHFFFAOYSA-N
XLogP3.80
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine (CID 79214923) is 2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(C3Cc4ccccc4S3)nc2c1.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine?
The InChIKey is XQOSUWJXNVCLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c16-10-5-6-12-11(8-10)17-15(18-12)14-7-9-3-1-2-4-13(9)19-14/h1-6,8,14H,7,16H2.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine?
2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine has a molecular weight of 268.34 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79214923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).