[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate

C14H9ClN4O3S — CID 41195394

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C14H9ClN4O3S/c15-13-5-4-12(23-13)11(20)7-22-14(21)9-2-1-3-10(6-9)19-8-16-17-18-19/h1-6,8H,7H2
InChIKeyWZHHCMJPYRFAPA-UHFFFAOYSA-N
MW348.77 g/mol
LogP2.42
Rot. Bonds5

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate (PubChem CID 41195394) has the molecular formula C14H9ClN4O3S and a molecular weight of 348.77 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
PubChem CID41195394
Molecular FormulaC14H9ClN4O3S
Molecular Weight348.77 g/mol
Exact Mass348.01
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C14H9ClN4O3S/c15-13-5-4-12(23-13)11(20)7-22-14(21)9-2-1-3-10(6-9)19-8-16-17-18-19/h1-6,8H,7H2
InChIKeyWZHHCMJPYRFAPA-UHFFFAOYSA-N
XLogP2.42
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.77
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(tetrazol-1-yl)benzoate
CID 41195211
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 30431324
[2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 41195036
(4-chlorophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 41194676
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 42405028
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(tetrazol-1-yl)benzamide
CID 39735328
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-(tetrazol-1-yl)benzoate
CID 55366310
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 18082117
(2-fluorophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 30393199
(4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 41194671
ethyl 2-[[2-[3-(tetrazol-1-yl)benzoyl]oxyacetyl]amino]benzoate
CID 41195072
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7768017

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate (CID 41195394) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate is O=C(OCC(=O)c1ccc(Cl)s1)c1cccc(-n2cnnn2)c1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
The InChIKey is WZHHCMJPYRFAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O3S/c15-13-5-4-12(23-13)11(20)7-22-14(21)9-2-1-3-10(6-9)19-8-16-17-18-19/h1-6,8H,7H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate has a molecular weight of 348.77 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 41195394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).