6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one

C14H13ClN2O2S — CID 102976793

IUPAC6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one
SMILESCC(Nc1ccc2c(c1)NC(=O)CO2)c1csc(Cl)c1
InChIInChI=1S/C14H13ClN2O2S/c1-8(9-4-13(15)20-7-9)16-10-2-3-12-11(5-10)17-14(18)6-19-12/h2-5,7-8,16H,6H2,1H3,(H,17,18)
InChIKeyPNRXVTOJSACHJH-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.91
Rot. Bonds3

About 6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one

6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 102976793) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one
PubChem CID102976793
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one
SMILESCC(Nc1ccc2c(c1)NC(=O)CO2)c1csc(Cl)c1
InChIInChI=1S/C14H13ClN2O2S/c1-8(9-4-13(15)20-7-9)16-10-2-3-12-11(5-10)17-14(18)6-19-12/h2-5,7-8,16H,6H2,1H3,(H,17,18)
InChIKeyPNRXVTOJSACHJH-UHFFFAOYSA-N
XLogP3.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43181500
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
6-(1-cyclohexylethylamino)-4H-1,4-benzoxazin-3-one
CID 43767738
6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43129967
6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one
CID 32968497
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43767741
[(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol
CID 42948661
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 114415203
6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239

Frequently Asked Questions

What is the IUPAC name of 6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one (CID 102976793) is 6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one is CC(Nc1ccc2c(c1)NC(=O)CO2)c1csc(Cl)c1.
What is the InChIKey of 6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is PNRXVTOJSACHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-8(9-4-13(15)20-7-9)16-10-2-3-12-11(5-10)17-14(18)6-19-12/h2-5,7-8,16H,6H2,1H3,(H,17,18).
What are the key properties of 6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one?
6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 308.79 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 102976793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).