(2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

C20H22N4O4S — CID 8581660

IUPAC(2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCOc1ccc(OC)c(COC(=O)CSc2nnnn2-c2cc(C)ccc2C)c1
InChIInChI=1S/C20H22N4O4S/c1-13-5-6-14(2)17(9-13)24-20(21-22-23-24)29-12-19(25)28-11-15-10-16(26-3)7-8-18(15)27-4/h5-10H,11-12H2,1-4H3
InChIKeySOBVFZOAMPBECI-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.13
Rot. Bonds8

About (2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

(2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 8581660) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
PubChem CID8581660
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name(2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCOc1ccc(OC)c(COC(=O)CSc2nnnn2-c2cc(C)ccc2C)c1
InChIInChI=1S/C20H22N4O4S/c1-13-5-6-14(2)17(9-13)24-20(21-22-23-24)29-12-19(25)28-11-15-10-16(26-3)7-8-18(15)27-4/h5-10H,11-12H2,1-4H3
InChIKeySOBVFZOAMPBECI-UHFFFAOYSA-N
XLogP3.13
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(5-chloro-2-methoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 8548526
(2-methoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567056
(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567048
ethyl 2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetate
CID 649339
1-(2,5-dimethoxyphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7628851
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566870
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566921
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 2595136
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 8581661
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566975
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7877747
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of (2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (CID 8581660) is (2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for (2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for (2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is COc1ccc(OC)c(COC(=O)CSc2nnnn2-c2cc(C)ccc2C)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is SOBVFZOAMPBECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-13-5-6-14(2)17(9-13)24-20(21-22-23-24)29-12-19(25)28-11-15-10-16(26-3)7-8-18(15)27-4/h5-10H,11-12H2,1-4H3.
What are the key properties of (2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
(2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 414.49 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 8581660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).