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

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

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Related Compounds

Methyl 4-(3-{[[(2-methoxyphenyl)imino](methylamino)methyl]thio}-2,5-dioxo-1-pyrrolidinyl)benzoate
CID 2869021
4-(5-((4-methoxybenzyl)thio)-1H-tetrazol-1-yl)benzoic acid
CID 700550
Methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2250467
2-[1-(2,5-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-[4-(piperidine-1-carbonyl)-phenyl]-acetamide
CID 646039
ethyl 4-{[({5-[(2-methoxyphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
CID 1153671
N-(4-acetylphenyl)-2-[[1-(3,5-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 1175547
ethyl 4-({[4-(1H-tetrazol-1-yl)phenoxy]acetyl}amino)benzoate
CID 1259832
ethyl 4-[({[4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 1304072
N-(2-methoxyphenyl)-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 2094416
4-[5-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
CID 2293252
[2-(2,5-Dimethoxyanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2571257
N-(2-Methoxy-phenyl)-2-(1-p-tolyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 2616947

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).