ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate

C18H12FN5O3S2 — CID 166366673

IUPACethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nc2c(C#N)cnn2c(=O)[nH]1
InChIInChI=1S/C18H12FN5O3S2/c1-2-27-16(25)14-10(13-11(19)4-3-5-12(13)29-14)8-28-17-22-15-9(6-20)7-21-24(15)18(26)23-17/h3-5,7H,2,8H2,1H3,(H,22,23,26)
InChIKeyLNTABCANFCYMKZ-UHFFFAOYSA-N
MW429.46 g/mol
LogP3.11
Rot. Bonds5

About ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 166366673) has the molecular formula C18H12FN5O3S2 and a molecular weight of 429.46 g/mol. Its IUPAC name is ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID166366673
Molecular FormulaC18H12FN5O3S2
Molecular Weight429.46 g/mol
Exact Mass429.04
IUPAC Nameethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CSc1nc2c(C#N)cnn2c(=O)[nH]1
InChIInChI=1S/C18H12FN5O3S2/c1-2-27-16(25)14-10(13-11(19)4-3-5-12(13)29-14)8-28-17-22-15-9(6-20)7-21-24(15)18(26)23-17/h3-5,7H,2,8H2,1H3,(H,22,23,26)
InChIKeyLNTABCANFCYMKZ-UHFFFAOYSA-N
XLogP3.11
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 166366673) is ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CSc1nc2c(C#N)cnn2c(=O)[nH]1.
What is the InChIKey of ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is LNTABCANFCYMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O3S2/c1-2-27-16(25)14-10(13-11(19)4-3-5-12(13)29-14)8-28-17-22-15-9(6-20)7-21-24(15)18(26)23-17/h3-5,7H,2,8H2,1H3,(H,22,23,26).
What are the key properties of ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 429.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 166366673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).