5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine

C22H18ClFN4O3S2 — CID 134480242

IUPAC5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
SMILESCc1occc1-c1ccc(-c2nccc3c(Cl)c(C4CS(=O)(=O)N(C)C(N)=N4)sc23)c(F)c1
InChIInChI=1S/C22H18ClFN4O3S2/c1-11-13(6-8-31-11)12-3-4-14(16(24)9-12)19-20-15(5-7-26-19)18(23)21(32-20)17-10-33(29,30)28(2)22(25)27-17/h3-9,17H,10H2,1-2H3,(H2,25,27)
InChIKeyWMNSMUKYVHTFSY-UHFFFAOYSA-N
MW505.00 g/mol
LogP4.96
Rot. Bonds3

About 5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine

5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine (PubChem CID 134480242) has the molecular formula C22H18ClFN4O3S2 and a molecular weight of 505.00 g/mol. Its IUPAC name is 5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
PubChem CID134480242
Molecular FormulaC22H18ClFN4O3S2
Molecular Weight505.00 g/mol
Exact Mass504.05
IUPAC Name5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
SMILESCc1occc1-c1ccc(-c2nccc3c(Cl)c(C4CS(=O)(=O)N(C)C(N)=N4)sc23)c(F)c1
InChIInChI=1S/C22H18ClFN4O3S2/c1-11-13(6-8-31-11)12-3-4-14(16(24)9-12)19-20-15(5-7-26-19)18(23)21(32-20)17-10-33(29,30)28(2)22(25)27-17/h3-9,17H,10H2,1-2H3,(H2,25,27)
InChIKeyWMNSMUKYVHTFSY-UHFFFAOYSA-N
XLogP4.96
TPSA101.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.00
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-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

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The IUPAC name of 5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine (CID 134480242) is 5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for 5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The canonical SMILES for 5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine is Cc1occc1-c1ccc(-c2nccc3c(Cl)c(C4CS(=O)(=O)N(C)C(N)=N4)sc23)c(F)c1.
What is the InChIKey of 5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The InChIKey is WMNSMUKYVHTFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3S2/c1-11-13(6-8-31-11)12-3-4-14(16(24)9-12)19-20-15(5-7-26-19)18(23)21(32-20)17-10-33(29,30)28(2)22(25)27-17/h3-9,17H,10H2,1-2H3,(H2,25,27).
What are the key properties of 5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine has a molecular weight of 505.00 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-7-[2-fluoro-4-(2-methylfuran-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 134480242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).