2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine

C11H7ClN2OS — CID 62276683

IUPAC2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(-c3ccc(Cl)s3)oc2c1
InChIInChI=1S/C11H7ClN2OS/c12-10-4-3-9(16-10)11-14-7-2-1-6(13)5-8(7)15-11/h1-5H,13H2
InChIKeyREFADYXSGBKMAL-UHFFFAOYSA-N
MW250.71 g/mol
LogP3.79
Rot. Bonds1

About 2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine

2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine (PubChem CID 62276683) has the molecular formula C11H7ClN2OS and a molecular weight of 250.71 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine
PubChem CID62276683
Molecular FormulaC11H7ClN2OS
Molecular Weight250.71 g/mol
Exact Mass250.00
IUPAC Name2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(-c3ccc(Cl)s3)oc2c1
InChIInChI=1S/C11H7ClN2OS/c12-10-4-3-9(16-10)11-14-7-2-1-6(13)5-8(7)15-11/h1-5H,13H2
InChIKeyREFADYXSGBKMAL-UHFFFAOYSA-N
XLogP3.79
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 53.79
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-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine (CID 62276683) is 2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(-c3ccc(Cl)s3)oc2c1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine?
The InChIKey is REFADYXSGBKMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2OS/c12-10-4-3-9(16-10)11-14-7-2-1-6(13)5-8(7)15-11/h1-5H,13H2.
What are the key properties of 2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine?
2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine has a molecular weight of 250.71 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 62276683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).