methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate

C19H17N5O5S — CID 1175733

IUPACmethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17N5O5S/c1-27-18(26)13-4-2-3-5-14(13)20-17(25)11-30-19-21-22-23-24(19)12-6-7-15-16(10-12)29-9-8-28-15/h2-7,10H,8-9,11H2,1H3,(H,20,25)
InChIKeyNFHLFOMGBVKBFZ-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.95
Rot. Bonds6

About methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate

methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (PubChem CID 1175733) has the molecular formula C19H17N5O5S and a molecular weight of 427.44 g/mol. Its IUPAC name is methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
PubChem CID1175733
Molecular FormulaC19H17N5O5S
Molecular Weight427.44 g/mol
Exact Mass427.10
IUPAC Namemethyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17N5O5S/c1-27-18(26)13-4-2-3-5-14(13)20-17(25)11-30-19-21-22-23-24(19)12-6-7-15-16(10-12)29-9-8-28-15/h2-7,10H,8-9,11H2,1H3,(H,20,25)
InChIKeyNFHLFOMGBVKBFZ-UHFFFAOYSA-N
XLogP1.95
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-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
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 1357303
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-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4544058
methyl 2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2609126
N-cyclopentyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175747
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 978945
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7459677
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
CID 1175668
2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 18874200
ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1026786

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (CID 1175733) is methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is NFHLFOMGBVKBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5S/c1-27-18(26)13-4-2-3-5-14(13)20-17(25)11-30-19-21-22-23-24(19)12-6-7-15-16(10-12)29-9-8-28-15/h2-7,10H,8-9,11H2,1H3,(H,20,25).
What are the key properties of methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 427.44 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1175733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).