methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate

C19H19N5O3S — CID 1291441

IUPACmethyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccc(C)cc1C
InChIInChI=1S/C19H19N5O3S/c1-12-8-9-16(13(2)10-12)24-19(21-22-23-24)28-11-17(25)20-15-7-5-4-6-14(15)18(26)27-3/h4-10H,11H2,1-3H3,(H,20,25)
InChIKeyYRPXOLGFWXYTOU-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.80
Rot. Bonds6

About methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate

methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (PubChem CID 1291441) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
PubChem CID1291441
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Namemethyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccc(C)cc1C
InChIInChI=1S/C19H19N5O3S/c1-12-8-9-16(13(2)10-12)24-19(21-22-23-24)28-11-17(25)20-15-7-5-4-6-14(15)18(26)27-3/h4-10H,11H2,1-3H3,(H,20,25)
InChIKeyYRPXOLGFWXYTOU-UHFFFAOYSA-N
XLogP2.80
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[({[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 1206622
Methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2250467
2-[2-(1-Methyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 864609
methyl 2-({[(1-allyl-1H-tetrazol-5-yl)thio]acetyl}amino)benzoate
CID 973400
Methyl 2-[[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1170099
methyl 2-{2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2239590
2-[2-(1-Carboxymethyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 2918703
methyl 6-methyl-2-({[(1-phenyl-1H-tetraazol-5-yl)thio]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2998370
4-(2-(1-mesityl-1H-tetrazol-5-ylthio)acetamido)-3-methylbenzamide
CID 15956702
2-[[2-[(1-Cyclohexyl-5-tetrazolyl)thio]-1-oxoethyl]amino]benzoic acid methyl ester
CID 2018646
3-({[({1-[4-(methoxycarbonyl)phenyl]-1H-tetrazol-5-yl}sulfanyl)acetyl]amino}methyl)benzoic acid
CID 664987
methyl 2-[({[5-(4-aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 661513

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (CID 1291441) is methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccc(C)cc1C.
What is the InChIKey of methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is YRPXOLGFWXYTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-12-8-9-16(13(2)10-12)24-19(21-22-23-24)28-11-17(25)20-15-7-5-4-6-14(15)18(26)27-3/h4-10H,11H2,1-3H3,(H,20,25).
What are the key properties of methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 397.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1291441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).