6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one

C16H18N2O2S — CID 61475042

IUPAC6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NCCc1ccsc1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H18N2O2S/c1-11(17-6-4-12-5-7-21-10-12)13-2-3-15-14(8-13)18-16(19)9-20-15/h2-3,5,7-8,10-11,17H,4,6,9H2,1H3,(H,18,19)
InChIKeyODBQCYMCRIXQQN-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.97
Rot. Bonds5

About 6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one

6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 61475042) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID61475042
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(NCCc1ccsc1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H18N2O2S/c1-11(17-6-4-12-5-7-21-10-12)13-2-3-15-14(8-13)18-16(19)9-20-15/h2-3,5,7-8,10-11,17H,4,6,9H2,1H3,(H,18,19)
InChIKeyODBQCYMCRIXQQN-UHFFFAOYSA-N
XLogP2.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 106396189
methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate
CID 43322249
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43203429
6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43207367
5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide
CID 103529812
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 107165855
6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 61323673
6-[1-[(2-methoxy-2-methylpropyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 104759503
6-[1-[(1-hydroxycyclopentyl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 65105217

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one (CID 61475042) is 6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one is CC(NCCc1ccsc1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ODBQCYMCRIXQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11(17-6-4-12-5-7-21-10-12)13-2-3-15-14(8-13)18-16(19)9-20-15/h2-3,5,7-8,10-11,17H,4,6,9H2,1H3,(H,18,19).
What are the key properties of 6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one?
6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 302.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61475042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).