ethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate

C14H11FN4O2S — CID 68710748

IUPACethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2nn[nH]n2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C14H11FN4O2S/c1-2-21-14(20)11-7-10(13-16-18-19-17-13)12(22-11)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H,16,17,18,19)
InChIKeyBSPGCAXHDLOJEL-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.91
Rot. Bonds4

About ethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate

ethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate (PubChem CID 68710748) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate
PubChem CID68710748
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC Nameethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2nn[nH]n2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C14H11FN4O2S/c1-2-21-14(20)11-7-10(13-16-18-19-17-13)12(22-11)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H,16,17,18,19)
InChIKeyBSPGCAXHDLOJEL-UHFFFAOYSA-N
XLogP2.91
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate (CID 68710748) is ethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate is CCOC(=O)c1cc(-c2nn[nH]n2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate?
The InChIKey is BSPGCAXHDLOJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c1-2-21-14(20)11-7-10(13-16-18-19-17-13)12(22-11)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H,16,17,18,19).
What are the key properties of ethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate?
ethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-4-(2H-tetrazol-5-yl)thiophene-2-carboxylate is sourced from PubChem (CID 68710748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).