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

C19H15FN4O2S2 — CID 7695807

IUPACethyl 4-fluoro-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C19H15FN4O2S2/c1-2-26-18(25)17-13(16-14(20)9-6-10-15(16)28-17)11-27-19-21-22-23-24(19)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3
InChIKeyDXTBGBNIUXAYKU-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.49
Rot. Bonds6

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

ethyl 4-fluoro-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate (PubChem CID 7695807) has the molecular formula C19H15FN4O2S2 and a molecular weight of 414.49 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
PubChem CID7695807
Molecular FormulaC19H15FN4O2S2
Molecular Weight414.49 g/mol
Exact Mass414.06
IUPAC Nameethyl 4-fluoro-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C19H15FN4O2S2/c1-2-26-18(25)17-13(16-14(20)9-6-10-15(16)28-17)11-27-19-21-22-23-24(19)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3
InChIKeyDXTBGBNIUXAYKU-UHFFFAOYSA-N
XLogP4.49
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.49
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-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate (CID 7695807) is ethyl 4-fluoro-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CSc1nnnn1-c1ccccc1.
What is the InChIKey of ethyl 4-fluoro-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
The InChIKey is DXTBGBNIUXAYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O2S2/c1-2-26-18(25)17-13(16-14(20)9-6-10-15(16)28-17)11-27-19-21-22-23-24(19)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 4-fluoro-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 4.49, 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-phenyltetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7695807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).