(5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C21H18ClFN6O2S2 — CID 118424784

IUPAC(5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5cn[nH]c5)cc4F)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C21H18ClFN6O2S2/c1-21(10-33(30,31)29(2)20(24)28-21)19-16(22)14-5-6-25-17(18(14)32-19)13-4-3-11(7-15(13)23)12-8-26-27-9-12/h3-9H,10H2,1-2H3,(H2,24,28)(H,26,27)/t21-/m0/s1
InChIKeyUTSIKCRHGQHLEK-NRFANRHFSA-N
MW505.00 g/mol
LogP3.95
Rot. Bonds3

About (5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 118424784) has the molecular formula C21H18ClFN6O2S2 and a molecular weight of 505.00 g/mol. Its IUPAC name is (5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID118424784
Molecular FormulaC21H18ClFN6O2S2
Molecular Weight505.00 g/mol
Exact Mass504.06
IUPAC Name(5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5cn[nH]c5)cc4F)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C21H18ClFN6O2S2/c1-21(10-33(30,31)29(2)20(24)28-21)19-16(22)14-5-6-25-17(18(14)32-19)13-4-3-11(7-15(13)23)12-8-26-27-9-12/h3-9H,10H2,1-2H3,(H2,24,28)(H,26,27)/t21-/m0/s1
InChIKeyUTSIKCRHGQHLEK-NRFANRHFSA-N
XLogP3.95
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.00
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine 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 (5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 118424784) is (5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5cn[nH]c5)cc4F)nccc3c2Cl)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is UTSIKCRHGQHLEK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18ClFN6O2S2/c1-21(10-33(30,31)29(2)20(24)28-21)19-16(22)14-5-6-25-17(18(14)32-19)13-4-3-11(7-15(13)23)12-8-26-27-9-12/h3-9H,10H2,1-2H3,(H2,24,28)(H,26,27)/t21-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 505.00 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-7-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 118424784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).