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

C16H11ClN6O3S — CID 8541436

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1nnc(-c2cccs2)n1
InChIInChI=1S/C16H11ClN6O3S/c17-11-4-3-10(7-18)12(6-11)19-14(24)9-26-15(25)8-23-21-16(20-22-23)13-2-1-5-27-13/h1-6H,8-9H2,(H,19,24)
InChIKeyPQDXOCJPGPXIKT-UHFFFAOYSA-N
MW402.82 g/mol
LogP2.11
Rot. Bonds6

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

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate (PubChem CID 8541436) has the molecular formula C16H11ClN6O3S and a molecular weight of 402.82 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
PubChem CID8541436
Molecular FormulaC16H11ClN6O3S
Molecular Weight402.82 g/mol
Exact Mass402.03
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1nnc(-c2cccs2)n1
InChIInChI=1S/C16H11ClN6O3S/c17-11-4-3-10(7-18)12(6-11)19-14(24)9-26-15(25)8-23-21-16(20-22-23)13-2-1-5-27-13/h1-6H,8-9H2,(H,19,24)
InChIKeyPQDXOCJPGPXIKT-UHFFFAOYSA-N
XLogP2.11
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 52.11
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-(2,4-dimethylanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 8541753
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 8541692
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 8543451
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 8542475
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564022
N-[2-(2,4-dichlorophenyl)ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 26245507
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
CID 4801753
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401217
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785
propan-2-yl 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 862090

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate (CID 8541436) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1nnc(-c2cccs2)n1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate?
The InChIKey is PQDXOCJPGPXIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6O3S/c17-11-4-3-10(7-18)12(6-11)19-14(24)9-26-15(25)8-23-21-16(20-22-23)13-2-1-5-27-13/h1-6H,8-9H2,(H,19,24).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate has a molecular weight of 402.82 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate is sourced from PubChem (CID 8541436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).