ethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate

C15H19N5O3S — CID 645874

IUPACethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnnn1-c1ccc(C)c(C)c1
InChIInChI=1S/C15H19N5O3S/c1-4-23-14(22)8-16-13(21)9-24-15-17-18-19-20(15)12-6-5-10(2)11(3)7-12/h5-7H,4,8-9H2,1-3H3,(H,16,21)
InChIKeyPYIVOBTZWITADV-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.05
Rot. Bonds7

About ethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate

ethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate (PubChem CID 645874) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate
PubChem CID645874
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Nameethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnnn1-c1ccc(C)c(C)c1
InChIInChI=1S/C15H19N5O3S/c1-4-23-14(22)8-16-13(21)9-24-15-17-18-19-20(15)12-6-5-10(2)11(3)7-12/h5-7H,4,8-9H2,1-3H3,(H,16,21)
InChIKeyPYIVOBTZWITADV-UHFFFAOYSA-N
XLogP1.05
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate (CID 645874) is ethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nnnn1-c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate?
The InChIKey is PYIVOBTZWITADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-4-23-14(22)8-16-13(21)9-24-15-17-18-19-20(15)12-6-5-10(2)11(3)7-12/h5-7H,4,8-9H2,1-3H3,(H,16,21).
What are the key properties of ethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate?
ethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate has a molecular weight of 349.42 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]acetate is sourced from PubChem (CID 645874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).