2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole

C34H34N8O2S3 — CID 123776177

IUPAC2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole
SMILESCCCCS(=O)c1cc2c(-c3cnc(C)n3C)cc(-c3nc(Cc4nc(-c5ncco5)cc(-c5cnc(C)n5C)c4C)cs3)nc2s1
InChIInChI=1S/C34H34N8O2S3/c1-7-8-11-47(43)31-15-25-24(30-17-37-21(4)42(30)6)14-28(40-33(25)46-31)34-38-22(18-45-34)12-26-19(2)23(29-16-36-20(3)41(29)5)13-27(39-26)32-35-9-10-44-32/h9-10,13-18H,7-8,11-12H2,1-6H3
InChIKeyJLMRBTMJFBZDQU-UHFFFAOYSA-N
MW682.90 g/mol
LogP7.69
Rot. Bonds10

About 2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole

2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole (PubChem CID 123776177) has the molecular formula C34H34N8O2S3 and a molecular weight of 682.90 g/mol. Its IUPAC name is 2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole
PubChem CID123776177
Molecular FormulaC34H34N8O2S3
Molecular Weight682.90 g/mol
Exact Mass682.20
IUPAC Name2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole
SMILESCCCCS(=O)c1cc2c(-c3cnc(C)n3C)cc(-c3nc(Cc4nc(-c5ncco5)cc(-c5cnc(C)n5C)c4C)cs3)nc2s1
InChIInChI=1S/C34H34N8O2S3/c1-7-8-11-47(43)31-15-25-24(30-17-37-21(4)42(30)6)14-28(40-33(25)46-31)34-38-22(18-45-34)12-26-19(2)23(29-16-36-20(3)41(29)5)13-27(39-26)32-35-9-10-44-32/h9-10,13-18H,7-8,11-12H2,1-6H3
InChIKeyJLMRBTMJFBZDQU-UHFFFAOYSA-N
XLogP7.69
TPSA117.41 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole?
The IUPAC name of 2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole (CID 123776177) is 2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole.
What is the SMILES notation for 2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole?
The canonical SMILES for 2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole is CCCCS(=O)c1cc2c(-c3cnc(C)n3C)cc(-c3nc(Cc4nc(-c5ncco5)cc(-c5cnc(C)n5C)c4C)cs3)nc2s1.
What is the InChIKey of 2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole?
The InChIKey is JLMRBTMJFBZDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O2S3/c1-7-8-11-47(43)31-15-25-24(30-17-37-21(4)42(30)6)14-28(40-33(25)46-31)34-38-22(18-45-34)12-26-19(2)23(29-16-36-20(3)41(29)5)13-27(39-26)32-35-9-10-44-32/h9-10,13-18H,7-8,11-12H2,1-6H3.
What are the key properties of 2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole?
2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole has a molecular weight of 682.90 g/mol, XLogP of 7.69, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-[2-butylsulfinyl-4-(2,3-dimethylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]-4-(2,3-dimethylimidazol-4-yl)-5-methyl-2-pyridinyl]-1,3-oxazole is sourced from PubChem (CID 123776177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).