1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone

C19H20N4O5S — CID 648613

IUPAC1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C19H20N4O5S/c1-25-13-6-8-16(26-2)14(10-13)15(24)11-29-19-20-21-22-23(19)12-5-7-17(27-3)18(9-12)28-4/h5-10H,11H2,1-4H3
InChIKeyXXLWGMSGVAEXQA-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.67
Rot. Bonds9

About 1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone

1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 648613) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID648613
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C19H20N4O5S/c1-25-13-6-8-16(26-2)14(10-13)15(24)11-29-19-20-21-22-23(19)12-5-7-17(27-3)18(9-12)28-4/h5-10H,11H2,1-4H3
InChIKeyXXLWGMSGVAEXQA-UHFFFAOYSA-N
XLogP2.67
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 1515366
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 1073207
1-(3,4-Dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2617712
1-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-2-[1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 646021
1-(3-Methoxy-phenyl)-2-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 651816
1-(3,4-Dimethoxyphenyl)-2-((1-phenyl-1H-tetraazol-5-YL)thio)ethanone
CID 987649
(E)-1-(2-methoxyphenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
CID 155521559
1-[3-[[1-(3,4-Dimethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2725460
1-(2,5-Dimethoxyphenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 649108
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylethanone
CID 1175742
4-[1-(4-Methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one
CID 4880813
2-[1-(3,4-Dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone
CID 1175628

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 648613) is 1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone is COc1ccc(OC)c(C(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is XXLWGMSGVAEXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-25-13-6-8-16(26-2)14(10-13)15(24)11-29-19-20-21-22-23(19)12-5-7-17(27-3)18(9-12)28-4/h5-10H,11H2,1-4H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 416.46 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 648613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).