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

C19H17N5O5S — CID 1026786

IUPACethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17N5O5S/c1-2-27-18(26)12-3-5-13(6-4-12)20-17(25)10-30-19-21-22-23-24(19)14-7-8-15-16(9-14)29-11-28-15/h3-9H,2,10-11H2,1H3,(H,20,25)
InChIKeyLXUCCSZMVKBORW-UHFFFAOYSA-N
MW427.44 g/mol
LogP2.30
Rot. Bonds7

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

ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (PubChem CID 1026786) has the molecular formula C19H17N5O5S and a molecular weight of 427.44 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
PubChem CID1026786
Molecular FormulaC19H17N5O5S
Molecular Weight427.44 g/mol
Exact Mass427.10
IUPAC Nameethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17N5O5S/c1-2-27-18(26)12-3-5-13(6-4-12)20-17(25)10-30-19-21-22-23-24(19)14-7-8-15-16(9-14)29-11-28-15/h3-9H,2,10-11H2,1H3,(H,20,25)
InChIKeyLXUCCSZMVKBORW-UHFFFAOYSA-N
XLogP2.30
TPSA117.46 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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175736
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1175731
ethyl 2-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 3189477
N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175644
N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175687
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
CID 1175668
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449756
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 978945
ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3272984
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 5006520
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7459677
methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1323060

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (CID 1026786) is ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is LXUCCSZMVKBORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5S/c1-2-27-18(26)12-3-5-13(6-4-12)20-17(25)10-30-19-21-22-23-24(19)14-7-8-15-16(9-14)29-11-28-15/h3-9H,2,10-11H2,1H3,(H,20,25).
What are the key properties of ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 427.44 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1026786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).