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

C20H17FN4O2S2 — CID 18279468

IUPACethyl 4-fluoro-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C20H17FN4O2S2/c1-3-27-19(26)18-14(17-15(21)5-4-6-16(17)29-18)11-28-20-22-23-24-25(20)13-9-7-12(2)8-10-13/h4-10H,3,11H2,1-2H3
InChIKeyFXNWFULSANJLSX-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.79
Rot. Bonds6

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

ethyl 4-fluoro-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate (PubChem CID 18279468) has the molecular formula C20H17FN4O2S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate
PubChem CID18279468
Molecular FormulaC20H17FN4O2S2
Molecular Weight428.51 g/mol
Exact Mass428.08
IUPAC Nameethyl 4-fluoro-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C20H17FN4O2S2/c1-3-27-19(26)18-14(17-15(21)5-4-6-16(17)29-18)11-28-20-22-23-24-25(20)13-9-7-12(2)8-10-13/h4-10H,3,11H2,1-2H3
InChIKeyFXNWFULSANJLSX-UHFFFAOYSA-N
XLogP4.79
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate (CID 18279468) is ethyl 4-fluoro-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CSc1nnnn1-c1ccc(C)cc1.
What is the InChIKey of ethyl 4-fluoro-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The InChIKey is FXNWFULSANJLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S2/c1-3-27-19(26)18-14(17-15(21)5-4-6-16(17)29-18)11-28-20-22-23-24-25(20)13-9-7-12(2)8-10-13/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 4-fluoro-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 18279468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).