6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide

C29H37N5O2S2 — CID 166052395

About 6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide

6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide (PubChem CID 166052395) has the molecular formula C29H37N5O2S2 and a molecular weight of 551.78 g/mol. Its IUPAC name is 6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide.

Molecular Properties

• Compound Name: 6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide
• PubChem CID: 166052395
• Molecular Formula: C29H37N5O2S2
• Molecular Weight: 551.78 g/mol
• Exact Mass: 551.24
• IUPAC Name: 6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide
• SMILES: Cc1c(-c2[nH]c3sc(C4CCC(N5CC6(C5)CS(=O)(=O)C6)CC4)c(C)c3c2C(C)C)cn2ncnc2c1C
• InChI: InChI=1S/C29H37N5O2S2/c1-16(2)23-24-19(5)26(20-6-8-21(9-7-20)33-11-29(12-33)13-38(35,36)14-29)37-28(24)32-25(23)22-10-34-27(30-15-31-34)18(4)17(22)3/h10,15-16,20-21,32H,6-9,11-14H2,1-5H3
• InChIKey: XOQLLYSRJJKAMI-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.78
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide?

The IUPAC name of 6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide (CID 166052395) is 6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide.

What is the SMILES notation for 6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide?

The canonical SMILES for 6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide is Cc1c(-c2[nH]c3sc(C4CCC(N5CC6(C5)CS(=O)(=O)C6)CC4)c(C)c3c2C(C)C)cn2ncnc2c1C.

What is the InChIKey of 6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide?

The InChIKey is XOQLLYSRJJKAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2S2/c1-16(2)23-24-19(5)26(20-6-8-21(9-7-20)33-11-29(12-33)13-38(35,36)14-29)37-28(24)32-25(23)22-10-34-27(30-15-31-34)18(4)17(22)3/h10,15-16,20-21,32H,6-9,11-14H2,1-5H3.

What are the key properties of 6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide?

6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide has a molecular weight of 551.78 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide is sourced from PubChem (CID 166052395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).