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

C22H21ClN6O2S2 — CID 118424776

About (5S)-5-[3-chloro-7-[4-(1-methylimidazol-2-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-[4-(1-methylimidazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 118424776) has the molecular formula C22H21ClN6O2S2 and a molecular weight of 501.04 g/mol. Its IUPAC name is (5S)-5-[3-chloro-7-[4-(1-methylimidazol-2-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-[4-(1-methylimidazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
• PubChem CID: 118424776
• Molecular Formula: C22H21ClN6O2S2
• Molecular Weight: 501.04 g/mol
• Exact Mass: 500.09
• IUPAC Name: (5S)-5-[3-chloro-7-[4-(1-methylimidazol-2-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(-c5nccn5C)cc4)nccc3c2Cl)CS1(=O)=O
• InChI: InChI=1S/C22H21ClN6O2S2/c1-22(12-33(30,31)29(3)21(24)27-22)19-16(23)15-8-9-25-17(18(15)32-19)13-4-6-14(7-5-13)20-26-10-11-28(20)2/h4-11H,12H2,1-3H3,(H2,24,27)/t22-/m0/s1
• InChIKey: NYWFTZQXPZNPJM-QFIPXVFZSA-N
• XLogP: 3.82
• TPSA: 106.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.04
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-7-[4-(1-methylimidazol-2-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-[4-(1-methylimidazol-2-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 118424776) is (5S)-5-[3-chloro-7-[4-(1-methylimidazol-2-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-[4-(1-methylimidazol-2-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-[4-(1-methylimidazol-2-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(-c5nccn5C)cc4)nccc3c2Cl)CS1(=O)=O.

What is the InChIKey of (5S)-5-[3-chloro-7-[4-(1-methylimidazol-2-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 NYWFTZQXPZNPJM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21ClN6O2S2/c1-22(12-33(30,31)29(3)21(24)27-22)19-16(23)15-8-9-25-17(18(15)32-19)13-4-6-14(7-5-13)20-26-10-11-28(20)2/h4-11H,12H2,1-3H3,(H2,24,27)/t22-/m0/s1.

What are the key properties of (5S)-5-[3-chloro-7-[4-(1-methylimidazol-2-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-[4-(1-methylimidazol-2-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 501.04 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[3-chloro-7-[4-(1-methylimidazol-2-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 118424776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).