6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one

C13H12ClN3O2S — CID 115425325

IUPAC6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one
SMILESCC(Nc1cc2[nH]c(=O)oc2cc1N)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClN3O2S/c1-6(11-2-3-12(14)20-11)16-8-5-9-10(4-7(8)15)19-13(18)17-9/h2-6,16H,15H2,1H3,(H,17,18)
InChIKeyPNOJAUVZXQYAGU-UHFFFAOYSA-N
MW309.78 g/mol
LogP3.59
Rot. Bonds3

About 6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one

6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 115425325) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one
PubChem CID115425325
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one
SMILESCC(Nc1cc2[nH]c(=O)oc2cc1N)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClN3O2S/c1-6(11-2-3-12(14)20-11)16-8-5-9-10(4-7(8)15)19-13(18)17-9/h2-6,16H,15H2,1H3,(H,17,18)
InChIKeyPNOJAUVZXQYAGU-UHFFFAOYSA-N
XLogP3.59
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one
CID 115425038
6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425366
6-N-[1-(5-chlorothiophen-2-yl)ethyl]-1H-indazole-5,6-diamine
CID 107489383
6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 113307409
1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine
CID 61468882
6-amino-5-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3H-1,3-benzoxazol-2-one
CID 115425365
3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
CID 54955056
6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one
CID 115425809
4-N-[1-(5-chlorothiophen-2-yl)ethyl]pyridine-3,4-diamine
CID 61469011
1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-iodobenzene-1,4-diamine
CID 66093344
2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzamide
CID 113332730

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one (CID 115425325) is 6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one is CC(Nc1cc2[nH]c(=O)oc2cc1N)c1ccc(Cl)s1.
What is the InChIKey of 6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is PNOJAUVZXQYAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-6(11-2-3-12(14)20-11)16-8-5-9-10(4-7(8)15)19-13(18)17-9/h2-6,16H,15H2,1H3,(H,17,18).
What are the key properties of 6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 309.78 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).