(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

C21H17ClFN5O2S3 — CID 118424785

IUPAC(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
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5cncs5)cc4F)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C21H17ClFN5O2S3/c1-21(9-33(29,30)28(2)20(24)27-21)19-16(22)13-5-6-26-17(18(13)32-19)12-4-3-11(7-14(12)23)15-8-25-10-31-15/h3-8,10H,9H2,1-2H3,(H2,24,27)/t21-/m0/s1
InChIKeyDMWQKGXRJJNSHP-NRFANRHFSA-N
MW522.05 g/mol
LogP4.68
Rot. Bonds3

About (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

(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 (PubChem CID 118424785) has the molecular formula C21H17ClFN5O2S3 and a molecular weight of 522.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118424785
Molecular FormulaC21H17ClFN5O2S3
Molecular Weight522.05 g/mol
Exact Mass521.02
IUPAC Name(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
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5cncs5)cc4F)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C21H17ClFN5O2S3/c1-21(9-33(29,30)28(2)20(24)27-21)19-16(22)13-5-6-26-17(18(13)32-19)12-4-3-11(7-14(12)23)15-8-25-10-31-15/h3-8,10H,9H2,1-2H3,(H2,24,27)/t21-/m0/s1
InChIKeyDMWQKGXRJJNSHP-NRFANRHFSA-N
XLogP4.68
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5cncs5)cc4F)nccc3c2Cl)CS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is DMWQKGXRJJNSHP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17ClFN5O2S3/c1-21(9-33(29,30)28(2)20(24)27-21)19-16(22)13-5-6-26-17(18(13)32-19)12-4-3-11(7-14(12)23)15-8-25-10-31-15/h3-8,10H,9H2,1-2H3,(H2,24,27)/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.05 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118424785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).