(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

C19H17ClN8O2S2 — CID 118424769

IUPAC(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
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4cnc(-n5cccn5)nc4)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C19H17ClN8O2S2/c1-19(10-32(29,30)27(2)17(21)26-19)16-13(20)12-4-6-22-14(15(12)31-16)11-8-23-18(24-9-11)28-7-3-5-25-28/h3-9H,10H2,1-2H3,(H2,21,26)/t19-/m0/s1
InChIKeyKVYURCBXNYPYHU-IBGZPJMESA-N
MW488.99 g/mol
LogP2.40
Rot. Bonds3

About (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

(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 (PubChem CID 118424769) has the molecular formula C19H17ClN8O2S2 and a molecular weight of 488.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118424769
Molecular FormulaC19H17ClN8O2S2
Molecular Weight488.99 g/mol
Exact Mass488.06
IUPAC Name(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
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4cnc(-n5cccn5)nc4)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C19H17ClN8O2S2/c1-19(10-32(29,30)27(2)17(21)26-19)16-13(20)12-4-6-22-14(15(12)31-16)11-8-23-18(24-9-11)28-7-3-5-25-28/h3-9H,10H2,1-2H3,(H2,21,26)/t19-/m0/s1
InChIKeyKVYURCBXNYPYHU-IBGZPJMESA-N
XLogP2.40
TPSA132.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(N)=N[C@](C)(c2sc3c(-c4cnc(-n5cccn5)nc4)nccc3c2Cl)CS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is KVYURCBXNYPYHU-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17ClN8O2S2/c1-19(10-32(29,30)27(2)17(21)26-19)16-13(20)12-4-6-22-14(15(12)31-16)11-8-23-18(24-9-11)28-7-3-5-25-28/h3-9H,10H2,1-2H3,(H2,21,26)/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.99 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118424769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).