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

C18H17FN6O2S2 — CID 74221647

IUPAC(5S)-5-[3-fluoro-5-(2-pyrimidin-5-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3ccnc(-c4cncnc4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C18H17FN6O2S2/c1-18(9-29(26,27)25(2)17(20)24-18)16-13(19)6-15(28-16)11-3-4-23-14(5-11)12-7-21-10-22-8-12/h3-8,10H,9H2,1-2H3,(H2,20,24)/t18-/m0/s1
InChIKeyILCUCDCMDXGEQH-SFHVURJKSA-N
MW432.51 g/mol
LogP2.21
Rot. Bonds3

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

(5S)-5-[3-fluoro-5-(2-pyrimidin-5-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74221647) has the molecular formula C18H17FN6O2S2 and a molecular weight of 432.51 g/mol. Its IUPAC name is (5S)-5-[3-fluoro-5-(2-pyrimidin-5-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-fluoro-5-(2-pyrimidin-5-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID74221647
Molecular FormulaC18H17FN6O2S2
Molecular Weight432.51 g/mol
Exact Mass432.08
IUPAC Name(5S)-5-[3-fluoro-5-(2-pyrimidin-5-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3ccnc(-c4cncnc4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C18H17FN6O2S2/c1-18(9-29(26,27)25(2)17(20)24-18)16-13(19)6-15(28-16)11-3-4-23-14(5-11)12-7-21-10-22-8-12/h3-8,10H,9H2,1-2H3,(H2,20,24)/t18-/m0/s1
InChIKeyILCUCDCMDXGEQH-SFHVURJKSA-N
XLogP2.21
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[3-fluoro-5-(2-pyrimidin-5-yl-4-pyridinyl)thiophen-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-5-(2-pyrimidin-5-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-fluoro-5-(2-pyrimidin-5-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74221647) is (5S)-5-[3-fluoro-5-(2-pyrimidin-5-yl-4-pyridinyl)thiophen-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-5-(2-pyrimidin-5-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-fluoro-5-(2-pyrimidin-5-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(-c3ccnc(-c4cncnc4)c3)cc2F)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-fluoro-5-(2-pyrimidin-5-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is ILCUCDCMDXGEQH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17FN6O2S2/c1-18(9-29(26,27)25(2)17(20)24-18)16-13(19)6-15(28-16)11-3-4-23-14(5-11)12-7-21-10-22-8-12/h3-8,10H,9H2,1-2H3,(H2,20,24)/t18-/m0/s1.
What are the key properties of (5S)-5-[3-fluoro-5-(2-pyrimidin-5-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-fluoro-5-(2-pyrimidin-5-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 432.51 g/mol, XLogP of 2.21, 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-5-(2-pyrimidin-5-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74221647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).