6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine

C39H39N9O2S5 — CID 129281085

IUPAC6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccn3Cc3cnc(-c4cc(-c5nccs5)nc5sc(S(=O)CCCC)c(N)c45)n3C)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C39H39N9O2S5/c1-4-6-17-54(49)38-31(40)29-25(23-11-9-8-10-12-23)19-27(45-36(29)52-38)34-42-13-15-48(34)22-24-21-44-33(47(24)3)26-20-28(35-43-14-16-51-35)46-37-30(26)32(41)39(53-37)55(50)18-7-5-2/h8-16,19-21H,4-7,17-18,22,40-41H2,1-3H3
InChIKeyQWLUITVALCJCDX-UHFFFAOYSA-N
MW826.14 g/mol
LogP8.99
Rot. Bonds14

About 6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine

6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine (PubChem CID 129281085) has the molecular formula C39H39N9O2S5 and a molecular weight of 826.14 g/mol. Its IUPAC name is 6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine
PubChem CID129281085
Molecular FormulaC39H39N9O2S5
Molecular Weight826.14 g/mol
Exact Mass825.18
IUPAC Name6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccn3Cc3cnc(-c4cc(-c5nccs5)nc5sc(S(=O)CCCC)c(N)c45)n3C)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C39H39N9O2S5/c1-4-6-17-54(49)38-31(40)29-25(23-11-9-8-10-12-23)19-27(45-36(29)52-38)34-42-13-15-48(34)22-24-21-44-33(47(24)3)26-20-28(35-43-14-16-51-35)46-37-30(26)32(41)39(53-37)55(50)18-7-5-2/h8-16,19-21H,4-7,17-18,22,40-41H2,1-3H3
InChIKeyQWLUITVALCJCDX-UHFFFAOYSA-N
XLogP8.99
TPSA160.49 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.14
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine (CID 129281085) is 6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccn3Cc3cnc(-c4cc(-c5nccs5)nc5sc(S(=O)CCCC)c(N)c45)n3C)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine?
The InChIKey is QWLUITVALCJCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N9O2S5/c1-4-6-17-54(49)38-31(40)29-25(23-11-9-8-10-12-23)19-27(45-36(29)52-38)34-42-13-15-48(34)22-24-21-44-33(47(24)3)26-20-28(35-43-14-16-51-35)46-37-30(26)32(41)39(53-37)55(50)18-7-5-2/h8-16,19-21H,4-7,17-18,22,40-41H2,1-3H3.
What are the key properties of 6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine?
6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine has a molecular weight of 826.14 g/mol, XLogP of 8.99, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[2-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-3-methylimidazol-4-yl]methyl]imidazol-2-yl]-2-butylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 129281085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).