(5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C22H24FN5O3S2 — CID 74222093

IUPAC(5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(N5CCOCC5)nc4)cccc3c2F)CS1(=O)=O
InChIInChI=1S/C22H24FN5O3S2/c1-22(13-33(29,30)27(2)21(24)26-22)20-18(23)16-5-3-4-15(19(16)32-20)14-6-7-17(25-12-14)28-8-10-31-11-9-28/h3-7,12H,8-11,13H2,1-2H3,(H2,24,26)/t22-/m0/s1
InChIKeyNEBIRQVWSPJXKC-QFIPXVFZSA-N
MW489.60 g/mol
LogP2.74
Rot. Bonds3

About (5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74222093) has the molecular formula C22H24FN5O3S2 and a molecular weight of 489.60 g/mol. Its IUPAC name is (5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID74222093
Molecular FormulaC22H24FN5O3S2
Molecular Weight489.60 g/mol
Exact Mass489.13
IUPAC Name(5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc3c(-c4ccc(N5CCOCC5)nc4)cccc3c2F)CS1(=O)=O
InChIInChI=1S/C22H24FN5O3S2/c1-22(13-33(29,30)27(2)21(24)26-22)20-18(23)16-5-3-4-15(19(16)32-20)14-6-7-17(25-12-14)28-8-10-31-11-9-28/h3-7,12H,8-11,13H2,1-2H3,(H2,24,26)/t22-/m0/s1
InChIKeyNEBIRQVWSPJXKC-QFIPXVFZSA-N
XLogP2.74
TPSA101.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-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-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74222093) is (5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(N5CCOCC5)nc4)cccc3c2F)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is NEBIRQVWSPJXKC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24FN5O3S2/c1-22(13-33(29,30)27(2)21(24)26-22)20-18(23)16-5-3-4-15(19(16)32-20)14-6-7-17(25-12-14)28-8-10-31-11-9-28/h3-7,12H,8-11,13H2,1-2H3,(H2,24,26)/t22-/m0/s1.
What are the key properties of (5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 489.60 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-fluoro-7-(6-morpholin-4-yl-3-pyridinyl)-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74222093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).