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

C19H17N5O5S — CID 2250467

IUPACmethyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C19H17N5O5S/c1-28-17(26)12-7-9-13(10-8-12)24-19(21-22-23-24)30-11-16(25)20-15-6-4-3-5-14(15)18(27)29-2/h3-10H,11H2,1-2H3,(H,20,25)
InChIKeyQDFVGODRQZAPCS-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.97
Rot. Bonds7

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

methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (PubChem CID 2250467) has the molecular formula C19H17N5O5S and a molecular weight of 427.44 g/mol. Its IUPAC name is methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
PubChem CID2250467
Molecular FormulaC19H17N5O5S
Molecular Weight427.44 g/mol
Exact Mass427.10
IUPAC Namemethyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C19H17N5O5S/c1-28-17(26)12-7-9-13(10-8-12)24-19(21-22-23-24)30-11-16(25)20-15-6-4-3-5-14(15)18(27)29-2/h3-10H,11H2,1-2H3,(H,20,25)
InChIKeyQDFVGODRQZAPCS-UHFFFAOYSA-N
XLogP1.97
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (CID 2250467) is methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is QDFVGODRQZAPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5S/c1-28-17(26)12-7-9-13(10-8-12)24-19(21-22-23-24)30-11-16(25)20-15-6-4-3-5-14(15)18(27)29-2/h3-10H,11H2,1-2H3,(H,20,25).
What are the key properties of methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 427.44 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2250467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).