2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine

C20H14N2O2S — CID 59140883

IUPAC2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine
SMILESc1ccc2c(c1)COC(c1ccc(C3=Nc4ccccc4CO3)s1)=N2
InChIInChI=1S/C20H14N2O2S/c1-3-7-15-13(5-1)11-23-19(21-15)17-9-10-18(25-17)20-22-16-8-4-2-6-14(16)12-24-20/h1-10H,11-12H2
InChIKeyBIWJRCIDTOGKJH-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.97
Rot. Bonds2

About 2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine

2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine (PubChem CID 59140883) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine.

Molecular Properties

Compound Name2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine
PubChem CID59140883
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC Name2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine
SMILESc1ccc2c(c1)COC(c1ccc(C3=Nc4ccccc4CO3)s1)=N2
InChIInChI=1S/C20H14N2O2S/c1-3-7-15-13(5-1)11-23-19(21-15)17-9-10-18(25-17)20-22-16-8-4-2-6-14(16)12-24-20/h1-10H,11-12H2
InChIKeyBIWJRCIDTOGKJH-UHFFFAOYSA-N
XLogP4.97
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine?
The IUPAC name of 2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine (CID 59140883) is 2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine.
What is the SMILES notation for 2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine?
The canonical SMILES for 2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine is c1ccc2c(c1)COC(c1ccc(C3=Nc4ccccc4CO3)s1)=N2.
What is the InChIKey of 2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine?
The InChIKey is BIWJRCIDTOGKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S/c1-3-7-15-13(5-1)11-23-19(21-15)17-9-10-18(25-17)20-22-16-8-4-2-6-14(16)12-24-20/h1-10H,11-12H2.
What are the key properties of 2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine?
2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine has a molecular weight of 346.41 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4H-3,1-benzoxazin-2-yl)thiophen-2-yl]-4H-3,1-benzoxazine is sourced from PubChem (CID 59140883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).