2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone

C17H14N4O4S — CID 5006520

IUPAC2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H14N4O4S/c1-23-13-5-2-11(3-6-13)14(22)9-26-17-18-19-20-21(17)12-4-7-15-16(8-12)25-10-24-15/h2-8H,9-10H2,1H3
InChIKeyYHLYYPWGKFNRMR-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.37
Rot. Bonds6

About 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone

2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone (PubChem CID 5006520) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
PubChem CID5006520
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H14N4O4S/c1-23-13-5-2-11(3-6-13)14(22)9-26-17-18-19-20-21(17)12-4-7-15-16(8-12)25-10-24-15/h2-8H,9-10H2,1H3
InChIKeyYHLYYPWGKFNRMR-UHFFFAOYSA-N
XLogP2.37
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(4-ethoxyphenyl)ethanone
CID 3438973
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 7661551
ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1026786
1-(4-fluorophenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 35396036
N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175644
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7713624
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1278636
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7459677
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 5173797
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
CID 1175668
methyl 4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175736
4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163976367

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone (CID 5006520) is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
The InChIKey is YHLYYPWGKFNRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-23-13-5-2-11(3-6-13)14(22)9-26-17-18-19-20-21(17)12-4-7-15-16(8-12)25-10-24-15/h2-8H,9-10H2,1H3.
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone has a molecular weight of 370.39 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 5006520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).