ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate

C20H18N4O4S — CID 2120241

IUPACethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(OC)cc1
InChIInChI=1S/C20H18N4O4S/c1-3-27-19(25)18-16(15-6-4-5-7-17(15)28-18)12-29-20-21-22-23-24(20)13-8-10-14(26-2)11-9-13/h4-11H,3,12H2,1-2H3
InChIKeyHUTDRUDYXMLTQM-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.89
Rot. Bonds7

About ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 2120241) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID2120241
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Nameethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(OC)cc1
InChIInChI=1S/C20H18N4O4S/c1-3-27-19(25)18-16(15-6-4-5-7-17(15)28-18)12-29-20-21-22-23-24(20)13-8-10-14(26-2)11-9-13/h4-11H,3,12H2,1-2H3
InChIKeyHUTDRUDYXMLTQM-UHFFFAOYSA-N
XLogP3.89
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 18079432
ethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 40585574
ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 33093664
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
N-(2-methoxydibenzofuran-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2617697
ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 844595
ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27995172
ethyl 3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 3899180
5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole
CID 8682626
ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 55865992
N-(benzylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2617756
ethyl 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 33228357

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 2120241) is ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is HUTDRUDYXMLTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-3-27-19(25)18-16(15-6-4-5-7-17(15)28-18)12-29-20-21-22-23-24(20)13-8-10-14(26-2)11-9-13/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2120241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).