[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

C18H18N2O5S — CID 8867936

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@H]1Oc2ccccc2NC1=O)NCCc1cccs1
InChIInChI=1S/C18H18N2O5S/c21-16(19-8-7-12-4-3-9-26-12)11-24-17(22)10-15-18(23)20-13-5-1-2-6-14(13)25-15/h1-6,9,15H,7-8,10-11H2,(H,19,21)(H,20,23)/t15-/m1/s1
InChIKeyIKNIYGDZOHUFCI-OAHLLOKOSA-N
MW374.42 g/mol
LogP1.74
Rot. Bonds7

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 8867936) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID8867936
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@H]1Oc2ccccc2NC1=O)NCCc1cccs1
InChIInChI=1S/C18H18N2O5S/c21-16(19-8-7-12-4-3-9-26-12)11-24-17(22)10-15-18(23)20-13-5-1-2-6-14(13)25-15/h1-6,9,15H,7-8,10-11H2,(H,19,21)(H,20,23)/t15-/m1/s1
InChIKeyIKNIYGDZOHUFCI-OAHLLOKOSA-N
XLogP1.74
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-oxo-4H-1,4-benzoxazin-2-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 17488895
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8538927
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8539060
2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 42918596
N-[2-(1H-imidazol-5-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 97496977
N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881665
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate
CID 8870731
[4-(trifluoromethyl)phenyl]methyl 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 33071387
[4-(trifluoromethyl)phenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 33071381
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 40712460
2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 166216656
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 97497016

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 8867936) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is O=C(COC(=O)C[C@H]1Oc2ccccc2NC1=O)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is IKNIYGDZOHUFCI-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-16(19-8-7-12-4-3-9-26-12)11-24-17(22)10-15-18(23)20-13-5-1-2-6-14(13)25-15/h1-6,9,15H,7-8,10-11H2,(H,19,21)(H,20,23)/t15-/m1/s1.
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 374.42 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 8867936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).