ethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate

C14H13FN4O2S2 — CID 7716439

IUPACethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nncn1N
InChIInChI=1S/C14H13FN4O2S2/c1-2-21-13(20)12-8(6-22-14-18-17-7-19(14)16)11-9(15)4-3-5-10(11)23-12/h3-5,7H,2,6,16H2,1H3
InChIKeyUIDRPQGHYOPOLP-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.81
Rot. Bonds5

About ethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 7716439) has the molecular formula C14H13FN4O2S2 and a molecular weight of 352.42 g/mol. Its IUPAC name is ethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID7716439
Molecular FormulaC14H13FN4O2S2
Molecular Weight352.42 g/mol
Exact Mass352.05
IUPAC Nameethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nncn1N
InChIInChI=1S/C14H13FN4O2S2/c1-2-21-13(20)12-8(6-22-14-18-17-7-19(14)16)11-9(15)4-3-5-10(11)23-12/h3-5,7H,2,6,16H2,1H3
InChIKeyUIDRPQGHYOPOLP-UHFFFAOYSA-N
XLogP2.81
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 7716439) is ethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CSc1nncn1N.
What is the InChIKey of ethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is UIDRPQGHYOPOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2S2/c1-2-21-13(20)12-8(6-22-14-18-17-7-19(14)16)11-9(15)4-3-5-10(11)23-12/h3-5,7H,2,6,16H2,1H3.
What are the key properties of ethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7716439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).