5-[3-chloro-7-[2-fluoro-4-(furan-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C22H18ClFN4O3S2 — CID 123417516

IUPAC5-[3-chloro-7-[2-fluoro-4-(furan-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=NC(C)(c2sc3c(-c4ccc(-c5ccoc5)cc4F)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C22H18ClFN4O3S2/c1-22(11-33(29,30)28(2)21(25)27-22)20-17(23)15-5-7-26-18(19(15)32-20)14-4-3-12(9-16(14)24)13-6-8-31-10-13/h3-10H,11H2,1-2H3,(H2,25,27)
InChIKeyIPTVVDCITNVKMD-UHFFFAOYSA-N
MW505.00 g/mol
LogP4.82
Rot. Bonds3

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

5-[3-chloro-7-[2-fluoro-4-(furan-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 123417516) 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-(furan-3-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 Name5-[3-chloro-7-[2-fluoro-4-(furan-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID123417516
Molecular FormulaC22H18ClFN4O3S2
Molecular Weight505.00 g/mol
Exact Mass504.05
IUPAC Name5-[3-chloro-7-[2-fluoro-4-(furan-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=NC(C)(c2sc3c(-c4ccc(-c5ccoc5)cc4F)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C22H18ClFN4O3S2/c1-22(11-33(29,30)28(2)21(25)27-22)20-17(23)15-5-7-26-18(19(15)32-20)14-4-3-12(9-16(14)24)13-6-8-31-10-13/h3-10H,11H2,1-2H3,(H2,25,27)
InChIKeyIPTVVDCITNVKMD-UHFFFAOYSA-N
XLogP4.82
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 ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-chloro-7-[2-fluoro-4-(furan-3-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 5-[3-chloro-7-[2-fluoro-4-(furan-3-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 5-[3-chloro-7-[2-fluoro-4-(furan-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 123417516) is 5-[3-chloro-7-[2-fluoro-4-(furan-3-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 5-[3-chloro-7-[2-fluoro-4-(furan-3-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 5-[3-chloro-7-[2-fluoro-4-(furan-3-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)=NC(C)(c2sc3c(-c4ccc(-c5ccoc5)cc4F)nccc3c2Cl)CS1(=O)=O.
What is the InChIKey of 5-[3-chloro-7-[2-fluoro-4-(furan-3-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 IPTVVDCITNVKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3S2/c1-22(11-33(29,30)28(2)21(25)27-22)20-17(23)15-5-7-26-18(19(15)32-20)14-4-3-12(9-16(14)24)13-6-8-31-10-13/h3-10H,11H2,1-2H3,(H2,25,27).
What are the key properties of 5-[3-chloro-7-[2-fluoro-4-(furan-3-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
5-[3-chloro-7-[2-fluoro-4-(furan-3-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 505.00 g/mol, XLogP of 4.82, 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-(furan-3-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 123417516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).