[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C19H19N5O5S — CID 38864306

IUPAC[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(COC(=O)CCn1nnc2ccccc2c1=O)NC(=O)NCCc1cccs1
InChIInChI=1S/C19H19N5O5S/c25-16(21-19(28)20-9-7-13-4-3-11-30-13)12-29-17(26)8-10-24-18(27)14-5-1-2-6-15(14)22-23-24/h1-6,11H,7-10,12H2,(H2,20,21,25,28)
InChIKeyQPKOYJAPUMRDIK-UHFFFAOYSA-N
MW429.46 g/mol
LogP0.85
Rot. Bonds8

About [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 38864306) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
PubChem CID38864306
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(COC(=O)CCn1nnc2ccccc2c1=O)NC(=O)NCCc1cccs1
InChIInChI=1S/C19H19N5O5S/c25-16(21-19(28)20-9-7-13-4-3-11-30-13)12-29-17(26)8-10-24-18(27)14-5-1-2-6-15(14)22-23-24/h1-6,11H,7-10,12H2,(H2,20,21,25,28)
InChIKeyQPKOYJAPUMRDIK-UHFFFAOYSA-N
XLogP0.85
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46821409
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 33421215
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860475
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860823
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38861285
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8964923
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8944452
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
CID 42383716
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860793
[2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860820
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 24522576
N-[2-(ethylamino)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide;hydrochloride
CID 119505285

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 38864306) is [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is O=C(COC(=O)CCn1nnc2ccccc2c1=O)NC(=O)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The InChIKey is QPKOYJAPUMRDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S/c25-16(21-19(28)20-9-7-13-4-3-11-30-13)12-29-17(26)8-10-24-18(27)14-5-1-2-6-15(14)22-23-24/h1-6,11H,7-10,12H2,(H2,20,21,25,28).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 429.46 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 38864306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).