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

C16H14N2OS2 — CID 79214560

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(SCC3CSc4ccccc43)nc2c1
InChIInChI=1S/C16H14N2OS2/c17-11-5-6-14-13(7-11)18-16(19-14)21-9-10-8-20-15-4-2-1-3-12(10)15/h1-7,10H,8-9,17H2
InChIKeyWCOPQDDXJCFYCU-UHFFFAOYSA-N
MW314.44 g/mol
LogP4.39
Rot. Bonds3

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

2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1,3-benzoxazol-5-amine (PubChem CID 79214560) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1,3-benzoxazol-5-amine
PubChem CID79214560
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(SCC3CSc4ccccc43)nc2c1
InChIInChI=1S/C16H14N2OS2/c17-11-5-6-14-13(7-11)18-16(19-14)21-9-10-8-20-15-4-2-1-3-12(10)15/h1-7,10H,8-9,17H2
InChIKeyWCOPQDDXJCFYCU-UHFFFAOYSA-N
XLogP4.39
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-ylmethylsulfanyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1,3-benzoxazol-5-amine (CID 79214560) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(SCC3CSc4ccccc43)nc2c1.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1,3-benzoxazol-5-amine?
The InChIKey is WCOPQDDXJCFYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c17-11-5-6-14-13(7-11)18-16(19-14)21-9-10-8-20-15-4-2-1-3-12(10)15/h1-7,10H,8-9,17H2.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1,3-benzoxazol-5-amine?
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1,3-benzoxazol-5-amine has a molecular weight of 314.44 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79214560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).