methyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate

C19H19N5O4S — CID 653523

IUPACmethyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCCOc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H19N5O4S/c1-3-28-16-7-5-4-6-15(16)20-17(25)12-29-19-21-22-23-24(19)14-10-8-13(9-11-14)18(26)27-2/h4-11H,3,12H2,1-2H3,(H,20,25)
InChIKeyRRQMDAXDDWUEGG-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.58
Rot. Bonds8

About methyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate

methyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (PubChem CID 653523) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is methyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
PubChem CID653523
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Namemethyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
SMILESCCOc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H19N5O4S/c1-3-28-16-7-5-4-6-15(16)20-17(25)12-29-19-21-22-23-24(19)14-10-8-13(9-11-14)18(26)27-2/h4-11H,3,12H2,1-2H3,(H,20,25)
InChIKeyRRQMDAXDDWUEGG-UHFFFAOYSA-N
XLogP2.58
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate (CID 653523) is methyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is CCOc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
The InChIKey is RRQMDAXDDWUEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-3-28-16-7-5-4-6-15(16)20-17(25)12-29-19-21-22-23-24(19)14-10-8-13(9-11-14)18(26)27-2/h4-11H,3,12H2,1-2H3,(H,20,25).
What are the key properties of methyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate?
methyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate has a molecular weight of 413.46 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate is sourced from PubChem (CID 653523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).