[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate

C16H11N5O4S — CID 27262839

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
SMILESN#Cc1ccsc1NC(=O)COC(=O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C16H11N5O4S/c17-7-10-5-6-26-15(10)18-13(22)9-25-14(23)8-21-16(24)11-3-1-2-4-12(11)19-20-21/h1-6H,8-9H2,(H,18,22)
InChIKeyBNPSMFQPYFHYPQ-UHFFFAOYSA-N
MW369.36 g/mol
LogP0.91
Rot. Bonds5

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate (PubChem CID 27262839) has the molecular formula C16H11N5O4S and a molecular weight of 369.36 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
PubChem CID27262839
Molecular FormulaC16H11N5O4S
Molecular Weight369.36 g/mol
Exact Mass369.05
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
SMILESN#Cc1ccsc1NC(=O)COC(=O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C16H11N5O4S/c17-7-10-5-6-26-15(10)18-13(22)9-25-14(23)8-21-16(24)11-3-1-2-4-12(11)19-20-21/h1-6H,8-9H2,(H,18,22)
InChIKeyBNPSMFQPYFHYPQ-UHFFFAOYSA-N
XLogP0.91
TPSA126.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate with MolForge

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167908
[2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23791724
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 27031864
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133747
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2626907
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2626977
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
CID 7791120
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 16528654
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylacetamide
CID 4904114
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3912539
(Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile
CID 98666753

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate (CID 27262839) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate is N#Cc1ccsc1NC(=O)COC(=O)Cn1nnc2ccccc2c1=O.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
The InChIKey is BNPSMFQPYFHYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O4S/c17-7-10-5-6-26-15(10)18-13(22)9-25-14(23)8-21-16(24)11-3-1-2-4-12(11)19-20-21/h1-6H,8-9H2,(H,18,22).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate has a molecular weight of 369.36 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate is sourced from PubChem (CID 27262839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).