6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one

C12H6ClNO2S — CID 574259

IUPAC6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccs2)nc2ccc(Cl)cc12
InChIInChI=1S/C12H6ClNO2S/c13-7-3-4-9-8(6-7)12(15)16-11(14-9)10-2-1-5-17-10/h1-6H
InChIKeySUOQHPFHBWXBSL-UHFFFAOYSA-N
MW263.70 g/mol
LogP3.57
Rot. Bonds1

About 6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one

6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one (PubChem CID 574259) has the molecular formula C12H6ClNO2S and a molecular weight of 263.70 g/mol. Its IUPAC name is 6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one
PubChem CID574259
Molecular FormulaC12H6ClNO2S
Molecular Weight263.70 g/mol
Exact Mass262.98
IUPAC Name6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccs2)nc2ccc(Cl)cc12
InChIInChI=1S/C12H6ClNO2S/c13-7-3-4-9-8(6-7)12(15)16-11(14-9)10-2-1-5-17-10/h1-6H
InChIKeySUOQHPFHBWXBSL-UHFFFAOYSA-N
XLogP3.57
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one?
The IUPAC name of 6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one (CID 574259) is 6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one?
The canonical SMILES for 6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one is O=c1oc(-c2cccs2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one?
The InChIKey is SUOQHPFHBWXBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO2S/c13-7-3-4-9-8(6-7)12(15)16-11(14-9)10-2-1-5-17-10/h1-6H.
What are the key properties of 6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one?
6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one has a molecular weight of 263.70 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-thiophen-2-yl-3,1-benzoxazin-4-one is sourced from PubChem (CID 574259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).