[2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate

C16H12N6O3S — CID 8677593

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
SMILESN#Cc1cccc(NC(=O)COC(=O)Cn2nnc(-c3ccsc3)n2)c1
InChIInChI=1S/C16H12N6O3S/c17-7-11-2-1-3-13(6-11)18-14(23)9-25-15(24)8-22-20-16(19-21-22)12-4-5-26-10-12/h1-6,10H,8-9H2,(H,18,23)
InChIKeyZYOBVHZKRIPGDZ-UHFFFAOYSA-N
MW368.38 g/mol
LogP1.46
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate

[2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate (PubChem CID 8677593) has the molecular formula C16H12N6O3S and a molecular weight of 368.38 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
PubChem CID8677593
Molecular FormulaC16H12N6O3S
Molecular Weight368.38 g/mol
Exact Mass368.07
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
SMILESN#Cc1cccc(NC(=O)COC(=O)Cn2nnc(-c3ccsc3)n2)c1
InChIInChI=1S/C16H12N6O3S/c17-7-11-2-1-3-13(6-11)18-14(23)9-25-15(24)8-22-20-16(19-21-22)12-4-5-26-10-12/h1-6,10H,8-9H2,(H,18,23)
InChIKeyZYOBVHZKRIPGDZ-UHFFFAOYSA-N
XLogP1.46
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677562
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677773
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677564
N-(3-cyanophenyl)-2-[5-(phenoxymethyl)tetrazol-2-yl]acetamide
CID 9083236
N-methoxy-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 60709492
N-(4-phenoxyphenyl)-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 9128090
2-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]oxyacetic acid
CID 63912512
methyl 4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]benzoate
CID 9128050
N-(3-chloro-4-methylphenyl)-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 9127998
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 8921393
N-(3-cyanophenyl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 8927230
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677789

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate (CID 8677593) is [2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate is N#Cc1cccc(NC(=O)COC(=O)Cn2nnc(-c3ccsc3)n2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
The InChIKey is ZYOBVHZKRIPGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O3S/c17-7-11-2-1-3-13(6-11)18-14(23)9-25-15(24)8-22-20-16(19-21-22)12-4-5-26-10-12/h1-6,10H,8-9H2,(H,18,23).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate has a molecular weight of 368.38 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate is sourced from PubChem (CID 8677593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).