[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate

C18H17N5O4S — CID 8542475

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)Cn2nnc(-c3cccs3)n2)cc1
InChIInChI=1S/C18H17N5O4S/c1-2-16(25)19-13-7-5-12(6-8-13)14(24)11-27-17(26)10-23-21-18(20-22-23)15-4-3-9-28-15/h3-9H,2,10-11H2,1H3,(H,19,25)
InChIKeyKYBWTDCZYDAALU-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.18
Rot. Bonds8

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate (PubChem CID 8542475) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
PubChem CID8542475
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)Cn2nnc(-c3cccs3)n2)cc1
InChIInChI=1S/C18H17N5O4S/c1-2-16(25)19-13-7-5-12(6-8-13)14(24)11-27-17(26)10-23-21-18(20-22-23)15-4-3-9-28-15/h3-9H,2,10-11H2,1H3,(H,19,25)
InChIKeyKYBWTDCZYDAALU-UHFFFAOYSA-N
XLogP2.18
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetate
CID 55734605
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate
CID 653826
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 8541692
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 8541753
propan-2-yl 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 862090
[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] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509860
N-(1-hydroxybutan-2-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 43393225
N-(2-ethylphenyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 646110
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 8541436
N-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]benzamide
CID 18131505
N-(3-propan-2-ylphenyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 78806265

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate (CID 8542475) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate is CCC(=O)Nc1ccc(C(=O)COC(=O)Cn2nnc(-c3cccs3)n2)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate?
The InChIKey is KYBWTDCZYDAALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-2-16(25)19-13-7-5-12(6-8-13)14(24)11-27-17(26)10-23-21-18(20-22-23)15-4-3-9-28-15/h3-9H,2,10-11H2,1H3,(H,19,25).
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate has a molecular weight of 399.43 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate is sourced from PubChem (CID 8542475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).