(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

C20H18ClN7O2S2 — CID 118424777

IUPAC(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
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-n5ccnn5)cc4)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C20H18ClN7O2S2/c1-20(11-32(29,30)27(2)19(22)25-20)18-15(21)14-7-8-23-16(17(14)31-18)12-3-5-13(6-4-12)28-10-9-24-26-28/h3-10H,11H2,1-2H3,(H2,22,25)/t20-/m0/s1
InChIKeyBIUKWWMLYYSLKI-FQEVSTJZSA-N
MW488.00 g/mol
LogP3.00
Rot. Bonds3

About (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

(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 (PubChem CID 118424777) has the molecular formula C20H18ClN7O2S2 and a molecular weight of 488.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118424777
Molecular FormulaC20H18ClN7O2S2
Molecular Weight488.00 g/mol
Exact Mass487.07
IUPAC Name(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
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-n5ccnn5)cc4)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C20H18ClN7O2S2/c1-20(11-32(29,30)27(2)19(22)25-20)18-15(21)14-7-8-23-16(17(14)31-18)12-3-5-13(6-4-12)28-10-9-24-26-28/h3-10H,11H2,1-2H3,(H2,22,25)/t20-/m0/s1
InChIKeyBIUKWWMLYYSLKI-FQEVSTJZSA-N
XLogP3.00
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.00
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-n5ccnn5)cc4)nccc3c2Cl)CS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is BIUKWWMLYYSLKI-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18ClN7O2S2/c1-20(11-32(29,30)27(2)19(22)25-20)18-15(21)14-7-8-23-16(17(14)31-18)12-3-5-13(6-4-12)28-10-9-24-26-28/h3-10H,11H2,1-2H3,(H2,22,25)/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.00 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118424777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).