6-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide

C31H39N5OS2 — CID 167561618

About 6-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide

6-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide (PubChem CID 167561618) has the molecular formula C31H39N5OS2 and a molecular weight of 561.82 g/mol. Its IUPAC name is 6-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide.

Molecular Properties

• Compound Name: 6-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide
• PubChem CID: 167561618
• Molecular Formula: C31H39N5OS2
• Molecular Weight: 561.82 g/mol
• Exact Mass: 561.26
• IUPAC Name: 6-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide
• SMILES: C=S1(=O)CC2(CC(N3C[C@@H]4CC3C[C@H]4c3sc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4c3C)C2)C1
• InChI: InChI=1S/C31H39N5OS2/c1-16(2)25-26-19(5)28(38-30(26)34-27(25)24-12-36-29(32-15-33-36)18(4)17(24)3)23-8-21-7-20(23)11-35(21)22-9-31(10-22)13-39(6,37)14-31/h12,15-16,20-23,34H,6-11,13-14H2,1-5H3/t20-,21?,22?,23+,31?,39?/m0/s1
• InChIKey: BYGPINUACZHEEY-UCJKBVQMSA-N
• XLogP: 6.04
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.82
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide?

The IUPAC name of 6-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide (CID 167561618) is 6-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide.

What is the SMILES notation for 6-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide?

The canonical SMILES for 6-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide is C=S1(=O)CC2(CC(N3C[C@@H]4CC3C[C@H]4c3sc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4c3C)C2)C1.

What is the InChIKey of 6-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide?

The InChIKey is BYGPINUACZHEEY-UCJKBVQMSA-N. The full InChI is InChI=1S/C31H39N5OS2/c1-16(2)25-26-19(5)28(38-30(26)34-27(25)24-12-36-29(32-15-33-36)18(4)17(24)3)23-8-21-7-20(23)11-35(21)22-9-31(10-22)13-39(6,37)14-31/h12,15-16,20-23,34H,6-11,13-14H2,1-5H3/t20-,21?,22?,23+,31?,39?/m0/s1.

What are the key properties of 6-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide?

6-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide has a molecular weight of 561.82 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]-2-methylidene-2λ6-thiaspiro[3.3]heptane 2-oxide is sourced from PubChem (CID 167561618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).