3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine

C13H11ClN2OS — CID 81434294

IUPAC3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine
SMILESCCc1cc(-c2nc3cccc(Cl)c3o2)c(N)s1
InChIInChI=1S/C13H11ClN2OS/c1-2-7-6-8(12(15)18-7)13-16-10-5-3-4-9(14)11(10)17-13/h3-6H,2,15H2,1H3
InChIKeyBNEVKPPNWNQSSU-UHFFFAOYSA-N
MW278.76 g/mol
LogP4.35
Rot. Bonds2

About 3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine

3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine (PubChem CID 81434294) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine.

Molecular Properties

Compound Name3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine
PubChem CID81434294
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine
SMILESCCc1cc(-c2nc3cccc(Cl)c3o2)c(N)s1
InChIInChI=1S/C13H11ClN2OS/c1-2-7-6-8(12(15)18-7)13-16-10-5-3-4-9(14)11(10)17-13/h3-6H,2,15H2,1H3
InChIKeyBNEVKPPNWNQSSU-UHFFFAOYSA-N
XLogP4.35
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine?
The IUPAC name of 3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine (CID 81434294) is 3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine.
What is the SMILES notation for 3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine?
The canonical SMILES for 3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine is CCc1cc(-c2nc3cccc(Cl)c3o2)c(N)s1.
What is the InChIKey of 3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine?
The InChIKey is BNEVKPPNWNQSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c1-2-7-6-8(12(15)18-7)13-16-10-5-3-4-9(14)11(10)17-13/h3-6H,2,15H2,1H3.
What are the key properties of 3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine?
3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine has a molecular weight of 278.76 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1,3-benzoxazol-2-yl)-5-ethylthiophen-2-amine is sourced from PubChem (CID 81434294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).