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

C24H22FN5O2S2 — CID 123818580

IUPAC5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCc1cnc(-c2ccc(-c3cccc4c(F)c(C5(C)CS(=O)(=O)N(C)C(N)=N5)sc34)cc2)nc1
InChIInChI=1S/C24H22FN5O2S2/c1-14-11-27-22(28-12-14)16-9-7-15(8-10-16)17-5-4-6-18-19(25)21(33-20(17)18)24(2)13-34(31,32)30(3)23(26)29-24/h4-12H,13H2,1-3H3,(H2,26,29)
InChIKeyXCFPWNHBKYXEDS-UHFFFAOYSA-N
MW495.61 g/mol
LogP4.28
Rot. Bonds3

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

5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 123818580) has the molecular formula C24H22FN5O2S2 and a molecular weight of 495.61 g/mol. Its IUPAC name is 5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID123818580
Molecular FormulaC24H22FN5O2S2
Molecular Weight495.61 g/mol
Exact Mass495.12
IUPAC Name5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCc1cnc(-c2ccc(-c3cccc4c(F)c(C5(C)CS(=O)(=O)N(C)C(N)=N5)sc34)cc2)nc1
InChIInChI=1S/C24H22FN5O2S2/c1-14-11-27-22(28-12-14)16-9-7-15(8-10-16)17-5-4-6-18-19(25)21(33-20(17)18)24(2)13-34(31,32)30(3)23(26)29-24/h4-12H,13H2,1-3H3,(H2,26,29)
InChIKeyXCFPWNHBKYXEDS-UHFFFAOYSA-N
XLogP4.28
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-5-[3-fluoro-7-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222094
4-[4-[2-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-3-fluoro-1-benzothiophen-7-yl]phenyl]azetidin-2-one
CID 123549446
(5S)-5-[3-fluoro-7-[4-(2-methyl-1H-triazol-3-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 134480301
(5S)-5-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118409758
5-[5-(3-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 75629884
5-[3-fluoro-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123996220
(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
5-[3-fluoro-5-[2-(4-methylpyrazol-1-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123892478
(5S)-5-[3-chloro-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118406552
5-[3-chloro-5-(5-phenyl-1H-pyrrol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123332386
5-[3-fluoro-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-benzothiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
CID 134480119
(5S)-5-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222679

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of 5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 123818580) is 5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for 5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for 5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is Cc1cnc(-c2ccc(-c3cccc4c(F)c(C5(C)CS(=O)(=O)N(C)C(N)=N5)sc34)cc2)nc1.
What is the InChIKey of 5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is XCFPWNHBKYXEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S2/c1-14-11-27-22(28-12-14)16-9-7-15(8-10-16)17-5-4-6-18-19(25)21(33-20(17)18)24(2)13-34(31,32)30(3)23(26)29-24/h4-12H,13H2,1-3H3,(H2,26,29).
What are the key properties of 5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 495.61 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-7-[4-(5-methylpyrimidin-2-yl)phenyl]-1-benzothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 123818580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).