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

C21H19ClN6O2S2 — CID 118424775

IUPAC(5S)-5-[3-chloro-7-[4-(1H-pyrazol-5-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(-c5ccn[nH]5)cc4)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C21H19ClN6O2S2/c1-21(11-32(29,30)28(2)20(23)26-21)19-16(22)14-7-9-24-17(18(14)31-19)13-5-3-12(4-6-13)15-8-10-25-27-15/h3-10H,11H2,1-2H3,(H2,23,26)(H,25,27)/t21-/m0/s1
InChIKeyLSZAARPKZRSGQZ-NRFANRHFSA-N
MW487.01 g/mol
LogP3.81
Rot. Bonds3

About (5S)-5-[3-chloro-7-[4-(1H-pyrazol-5-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-[4-(1H-pyrazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 118424775) has the molecular formula C21H19ClN6O2S2 and a molecular weight of 487.01 g/mol. Its IUPAC name is (5S)-5-[3-chloro-7-[4-(1H-pyrazol-5-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-[4-(1H-pyrazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID118424775
Molecular FormulaC21H19ClN6O2S2
Molecular Weight487.01 g/mol
Exact Mass486.07
IUPAC Name(5S)-5-[3-chloro-7-[4-(1H-pyrazol-5-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(-c5ccn[nH]5)cc4)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C21H19ClN6O2S2/c1-21(11-32(29,30)28(2)20(23)26-21)19-16(22)14-7-9-24-17(18(14)31-19)13-5-3-12(4-6-13)15-8-10-25-27-15/h3-10H,11H2,1-2H3,(H2,23,26)(H,25,27)/t21-/m0/s1
InChIKeyLSZAARPKZRSGQZ-NRFANRHFSA-N
XLogP3.81
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(5S)-5-[3-chloro-7-(4-pyrazol-1-ylphenyl)thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222346
(5S)-5-[3-chloro-7-(6-pyrazol-1-yl-3-pyridinyl)thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424767
(5S)-5-[3-chloro-7-(6-cyclopropyl-3-pyridinyl)thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424768
(5S)-5-[3-chloro-7-(2-pyrazol-1-ylpyrimidin-5-yl)thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424769
(5S)-5-[3-chloro-7-[4-(triazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424773
(5S)-5-[3-chloro-7-[4-(1,3-thiazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424774
(5S)-5-[3-chloro-7-[4-(triazol-1-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424777
(5S)-5-[3-chloro-7-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424782
(5S)-5-[3-chloro-7-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424783
(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
(5S)-5-[3-chloro-7-[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424785
(5S)-5-[3-chloro-7-[2-fluoro-4-(4-methoxypyrazol-1-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424786

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-7-[4-(1H-pyrazol-5-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-[4-(1H-pyrazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 118424775) is (5S)-5-[3-chloro-7-[4-(1H-pyrazol-5-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-[4-(1H-pyrazol-5-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-[4-(1H-pyrazol-5-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(-c5ccn[nH]5)cc4)nccc3c2Cl)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-chloro-7-[4-(1H-pyrazol-5-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 LSZAARPKZRSGQZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19ClN6O2S2/c1-21(11-32(29,30)28(2)20(23)26-21)19-16(22)14-7-9-24-17(18(14)31-19)13-5-3-12(4-6-13)15-8-10-25-27-15/h3-10H,11H2,1-2H3,(H2,23,26)(H,25,27)/t21-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-7-[4-(1H-pyrazol-5-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-[4-(1H-pyrazol-5-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 487.01 g/mol, XLogP of 3.81, 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-[4-(1H-pyrazol-5-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 118424775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).