(5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C23H26ClN5O3S2 — CID 149459238

About (5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 149459238) has the molecular formula C23H26ClN5O3S2 and a molecular weight of 520.08 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

• Compound Name: (5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
• PubChem CID: 149459238
• Molecular Formula: C23H26ClN5O3S2
• Molecular Weight: 520.08 g/mol
• Exact Mass: 519.12
• IUPAC Name: (5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
• SMILES: CNC1CC=C1c1c(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)s2)[nH]c2c(OC)cccc12
• InChI: InChI=1S/C23H26ClN5O3S2/c1-23(11-34(30,31)29(3)22(25)28-23)21-14(24)10-17(33-21)20-18(12-8-9-15(12)26-2)13-6-5-7-16(32-4)19(13)27-20/h5-8,10,15,26-27H,9,11H2,1-4H3,(H2,25,28)/t15?,23-/m0/s1
• InChIKey: YZEPMOFKFKPBFL-GMTBNIFVSA-N
• XLogP: 3.74
• TPSA: 112.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.08
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

The IUPAC name of (5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 149459238) is (5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-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-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

The canonical SMILES for (5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CNC1CC=C1c1c(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)s2)[nH]c2c(OC)cccc12.

What is the InChIKey of (5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

The InChIKey is YZEPMOFKFKPBFL-GMTBNIFVSA-N. The full InChI is InChI=1S/C23H26ClN5O3S2/c1-23(11-34(30,31)29(3)22(25)28-23)21-14(24)10-17(33-21)20-18(12-8-9-15(12)26-2)13-6-5-7-16(32-4)19(13)27-20/h5-8,10,15,26-27H,9,11H2,1-4H3,(H2,25,28)/t15?,23-/m0/s1.

What are the key properties of (5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

(5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 520.08 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[3-chloro-5-[7-methoxy-3-[4-(methylamino)cyclobuten-1-yl]-1H-indol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 149459238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).