(5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C21H19FN6O2S2 — CID 74222263

IUPAC(5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-n5cccn5)nc4)cccc3c2F)CS1(=O)=O
InChIInChI=1S/C21H19FN6O2S2/c1-21(12-32(29,30)27(2)20(23)26-21)19-17(22)15-6-3-5-14(18(15)31-19)13-7-8-16(24-11-13)28-10-4-9-25-28/h3-11H,12H2,1-2H3,(H2,23,26)/t21-/m0/s1
InChIKeyPBCAUPSSKDKQBE-NRFANRHFSA-N
MW470.56 g/mol
LogP3.09
Rot. Bonds3

About (5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74222263) has the molecular formula C21H19FN6O2S2 and a molecular weight of 470.56 g/mol. Its IUPAC name is (5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID74222263
Molecular FormulaC21H19FN6O2S2
Molecular Weight470.56 g/mol
Exact Mass470.10
IUPAC Name(5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-n5cccn5)nc4)cccc3c2F)CS1(=O)=O
InChIInChI=1S/C21H19FN6O2S2/c1-21(12-32(29,30)27(2)20(23)26-21)19-17(22)15-6-3-5-14(18(15)31-19)13-7-8-16(24-11-13)28-10-4-9-25-28/h3-11H,12H2,1-2H3,(H2,23,26)/t21-/m0/s1
InChIKeyPBCAUPSSKDKQBE-NRFANRHFSA-N
XLogP3.09
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74222263) is (5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-n5cccn5)nc4)cccc3c2F)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is PBCAUPSSKDKQBE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19FN6O2S2/c1-21(12-32(29,30)27(2)20(23)26-21)19-17(22)15-6-3-5-14(18(15)31-19)13-7-8-16(24-11-13)28-10-4-9-25-28/h3-11H,12H2,1-2H3,(H2,23,26)/t21-/m0/s1.
What are the key properties of (5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 470.56 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-fluoro-7-(6-pyrazol-1-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74222263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).