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

C20H18N4O3S — CID 2615717

IUPACethyl 3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C20H18N4O3S/c1-3-26-19(25)18-16(15-6-4-5-7-17(15)27-18)12-28-20-21-22-23-24(20)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3
InChIKeyCDZMIRVNZGJNPK-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.19
Rot. Bonds6

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

ethyl 3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 2615717) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is ethyl 3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID2615717
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Nameethyl 3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C20H18N4O3S/c1-3-26-19(25)18-16(15-6-4-5-7-17(15)27-18)12-28-20-21-22-23-24(20)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3
InChIKeyCDZMIRVNZGJNPK-UHFFFAOYSA-N
XLogP4.19
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 2615717) is ethyl 3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CSc1nnnn1-c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is CDZMIRVNZGJNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-3-26-19(25)18-16(15-6-4-5-7-17(15)27-18)12-28-20-21-22-23-24(20)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 394.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2615717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).