6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one

C12H9ClN2O2S — CID 80643902

IUPAC6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESNC(c1ccc2[nH]c(=O)oc2c1)c1sccc1Cl
InChIInChI=1S/C12H9ClN2O2S/c13-7-3-4-18-11(7)10(14)6-1-2-8-9(5-6)17-12(16)15-8/h1-5,10H,14H2,(H,15,16)
InChIKeyULXHFTKSJFILAX-UHFFFAOYSA-N
MW280.74 g/mol
LogP2.88
Rot. Bonds2

About 6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one

6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 80643902) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID80643902
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESNC(c1ccc2[nH]c(=O)oc2c1)c1sccc1Cl
InChIInChI=1S/C12H9ClN2O2S/c13-7-3-4-18-11(7)10(14)6-1-2-8-9(5-6)17-12(16)15-8/h1-5,10H,14H2,(H,15,16)
InChIKeyULXHFTKSJFILAX-UHFFFAOYSA-N
XLogP2.88
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one (CID 80643902) is 6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one is NC(c1ccc2[nH]c(=O)oc2c1)c1sccc1Cl.
What is the InChIKey of 6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ULXHFTKSJFILAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-7-3-4-18-11(7)10(14)6-1-2-8-9(5-6)17-12(16)15-8/h1-5,10H,14H2,(H,15,16).
What are the key properties of 6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 280.74 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 80643902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).