[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

C17H17N5O4S — CID 55704699

IUPAC[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESCc1cccc(OCCNC(=O)COC(=O)c2sccc2-n2cnnn2)c1
InChIInChI=1S/C17H17N5O4S/c1-12-3-2-4-13(9-12)25-7-6-18-15(23)10-26-17(24)16-14(5-8-27-16)22-11-19-20-21-22/h2-5,8-9,11H,6-7,10H2,1H3,(H,18,23)
InChIKeyCGQGYJAXYNULQM-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.38
Rot. Bonds8

About [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (PubChem CID 55704699) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
PubChem CID55704699
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESCc1cccc(OCCNC(=O)COC(=O)c2sccc2-n2cnnn2)c1
InChIInChI=1S/C17H17N5O4S/c1-12-3-2-4-13(9-12)25-7-6-18-15(23)10-26-17(24)16-14(5-8-27-16)22-11-19-20-21-22/h2-5,8-9,11H,6-7,10H2,1H3,(H,18,23)
InChIKeyCGQGYJAXYNULQM-UHFFFAOYSA-N
XLogP1.38
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428060
N-[2-(3-methylphenoxy)ethyl]-3-(tetrazol-1-yl)benzamide
CID 31916303
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428269
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 55644744
phenacyl 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428094
ethyl 5-ethyl-2-[[2-[3-(tetrazol-1-yl)thiophene-2-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 55704821
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428081
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 154860819
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 98764714
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 52582743
2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 60554745
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970024

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (CID 55704699) is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is Cc1cccc(OCCNC(=O)COC(=O)c2sccc2-n2cnnn2)c1.
What is the InChIKey of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The InChIKey is CGQGYJAXYNULQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-12-3-2-4-13(9-12)25-7-6-18-15(23)10-26-17(24)16-14(5-8-27-16)22-11-19-20-21-22/h2-5,8-9,11H,6-7,10H2,1H3,(H,18,23).
What are the key properties of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 55704699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).