4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine

C15H9ClN2OS2 — CID 80738631

IUPAC4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine
SMILESNc1noc(-c2cc3sccc3s2)c1-c1cccc(Cl)c1
InChIInChI=1S/C15H9ClN2OS2/c16-9-3-1-2-8(6-9)13-14(19-18-15(13)17)12-7-11-10(21-12)4-5-20-11/h1-7H,(H2,17,18)
InChIKeyXGUJBBBXMUYCAJ-UHFFFAOYSA-N
MW332.84 g/mol
LogP5.52
Rot. Bonds2

About 4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine

4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine (PubChem CID 80738631) has the molecular formula C15H9ClN2OS2 and a molecular weight of 332.84 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine
PubChem CID80738631
Molecular FormulaC15H9ClN2OS2
Molecular Weight332.84 g/mol
Exact Mass331.98
IUPAC Name4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine
SMILESNc1noc(-c2cc3sccc3s2)c1-c1cccc(Cl)c1
InChIInChI=1S/C15H9ClN2OS2/c16-9-3-1-2-8(6-9)13-14(19-18-15(13)17)12-7-11-10(21-12)4-5-20-11/h1-7H,(H2,17,18)
InChIKeyXGUJBBBXMUYCAJ-UHFFFAOYSA-N
XLogP5.52
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.84
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine?
The IUPAC name of 4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine (CID 80738631) is 4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine.
What is the SMILES notation for 4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine?
The canonical SMILES for 4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine is Nc1noc(-c2cc3sccc3s2)c1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine?
The InChIKey is XGUJBBBXMUYCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2OS2/c16-9-3-1-2-8(6-9)13-14(19-18-15(13)17)12-7-11-10(21-12)4-5-20-11/h1-7H,(H2,17,18).
What are the key properties of 4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine?
4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine has a molecular weight of 332.84 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-thieno[3,2-b]thiophen-5-yl-1,2-oxazol-3-amine is sourced from PubChem (CID 80738631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).