4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine

C11H11ClN2OS — CID 79555452

IUPAC4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine
SMILESNc1noc(-c2cc3c(s2)CCCC3)c1Cl
InChIInChI=1S/C11H11ClN2OS/c12-9-10(15-14-11(9)13)8-5-6-3-1-2-4-7(6)16-8/h5H,1-4H2,(H2,13,14)
InChIKeyFWNCMHCUMSHDSB-UHFFFAOYSA-N
MW254.74 g/mol
LogP3.52
Rot. Bonds1

About 4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine

4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine (PubChem CID 79555452) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine
PubChem CID79555452
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine
SMILESNc1noc(-c2cc3c(s2)CCCC3)c1Cl
InChIInChI=1S/C11H11ClN2OS/c12-9-10(15-14-11(9)13)8-5-6-3-1-2-4-7(6)16-8/h5H,1-4H2,(H2,13,14)
InChIKeyFWNCMHCUMSHDSB-UHFFFAOYSA-N
XLogP3.52
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine?
The IUPAC name of 4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine (CID 79555452) is 4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine.
What is the SMILES notation for 4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine?
The canonical SMILES for 4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine is Nc1noc(-c2cc3c(s2)CCCC3)c1Cl.
What is the InChIKey of 4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine?
The InChIKey is FWNCMHCUMSHDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c12-9-10(15-14-11(9)13)8-5-6-3-1-2-4-7(6)16-8/h5H,1-4H2,(H2,13,14).
What are the key properties of 4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine?
4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine has a molecular weight of 254.74 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazol-3-amine is sourced from PubChem (CID 79555452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).