(5S)-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 74222347

About (5S)-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

(5S)-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 74222347) has the molecular formula C22H18ClFN4O3S2 and a molecular weight of 505.00 g/mol. Its IUPAC name is (5S)-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 Name: (5S)-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: 74222347
• Molecular Formula: C22H18ClFN4O3S2
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.05
• IUPAC Name: (5S)-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
• SMILES: CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(-c5ccoc5)cc4F)nccc3c2Cl)CS1(=O)=O
• InChI: 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)/t22-/m0/s1
• InChIKey: IPTVVDCITNVKMD-QFIPXVFZSA-N
• XLogP: 4.82
• TPSA: 101.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-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 (5S)-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 74222347) is (5S)-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 (5S)-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 (5S)-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)=N[C@](C)(c2sc3c(-c4ccc(-c5ccoc5)cc4F)nccc3c2Cl)CS1(=O)=O.

What is the InChIKey of (5S)-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-QFIPXVFZSA-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)/t22-/m0/s1.

What are the key properties of (5S)-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?

(5S)-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 (5S)-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 74222347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).