6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one

C14H14N2O2S — CID 65237791

IUPAC6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(C(N)c2ccc3[nH]c(=O)oc3c2)sc1C
InChIInChI=1S/C14H14N2O2S/c1-7-5-12(19-8(7)2)13(15)9-3-4-10-11(6-9)18-14(17)16-10/h3-6,13H,15H2,1-2H3,(H,16,17)
InChIKeyABVCKLPBKPNVNI-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.85
Rot. Bonds2

About 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one

6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 65237791) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID65237791
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(C(N)c2ccc3[nH]c(=O)oc3c2)sc1C
InChIInChI=1S/C14H14N2O2S/c1-7-5-12(19-8(7)2)13(15)9-3-4-10-11(6-9)18-14(17)16-10/h3-6,13H,15H2,1-2H3,(H,16,17)
InChIKeyABVCKLPBKPNVNI-UHFFFAOYSA-N
XLogP2.85
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 65237738
6-[amino-(2,4,5-trimethylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 65151595
6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114819848
6-[amino-(4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140010
6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 82797093
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-[amino-(2-bromophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322363
6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61089349
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-[amino-(3-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140007
6-[amino-(3-chlorothiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 80643902
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one (CID 65237791) is 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one is Cc1cc(C(N)c2ccc3[nH]c(=O)oc3c2)sc1C.
What is the InChIKey of 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ABVCKLPBKPNVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-7-5-12(19-8(7)2)13(15)9-3-4-10-11(6-9)18-14(17)16-10/h3-6,13H,15H2,1-2H3,(H,16,17).
What are the key properties of 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 274.35 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(4,5-dimethylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 65237791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).