6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine

C44H43N7O2S6 — CID 134474501

IUPAC6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(Cc4ccsc4-c4cc(-c5ccccc5)c5c(N)c(S(=O)C6CCCCC6)sc5n4)n3C3CC3)c2c1N
InChIInChI=1S/C44H43N7O2S6/c1-2-3-20-58(52)43-37(45)36-30(23-32(50-42(36)56-43)40-47-17-19-55-40)33-24-48-34(51(33)27-14-15-27)21-26-16-18-54-39(26)31-22-29(25-10-6-4-7-11-25)35-38(46)44(57-41(35)49-31)59(53)28-12-8-5-9-13-28/h4,6-7,10-11,16-19,22-24,27-28H,2-3,5,8-9,12-15,20-21,45-46H2,1H3
InChIKeyPCPNBICIALLSDB-UHFFFAOYSA-N
MW894.28 g/mol
LogP11.73
Rot. Bonds13

About 6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine

6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine (PubChem CID 134474501) has the molecular formula C44H43N7O2S6 and a molecular weight of 894.28 g/mol. Its IUPAC name is 6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine
PubChem CID134474501
Molecular FormulaC44H43N7O2S6
Molecular Weight894.28 g/mol
Exact Mass893.18
IUPAC Name6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(Cc4ccsc4-c4cc(-c5ccccc5)c5c(N)c(S(=O)C6CCCCC6)sc5n4)n3C3CC3)c2c1N
InChIInChI=1S/C44H43N7O2S6/c1-2-3-20-58(52)43-37(45)36-30(23-32(50-42(36)56-43)40-47-17-19-55-40)33-24-48-34(51(33)27-14-15-27)21-26-16-18-54-39(26)31-22-29(25-10-6-4-7-11-25)35-38(46)44(57-41(35)49-31)59(53)28-12-8-5-9-13-28/h4,6-7,10-11,16-19,22-24,27-28H,2-3,5,8-9,12-15,20-21,45-46H2,1H3
InChIKeyPCPNBICIALLSDB-UHFFFAOYSA-N
XLogP11.73
TPSA142.67 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.28
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine (CID 134474501) is 6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(Cc4ccsc4-c4cc(-c5ccccc5)c5c(N)c(S(=O)C6CCCCC6)sc5n4)n3C3CC3)c2c1N.
What is the InChIKey of 6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine?
The InChIKey is PCPNBICIALLSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N7O2S6/c1-2-3-20-58(52)43-37(45)36-30(23-32(50-42(36)56-43)40-47-17-19-55-40)33-24-48-34(51(33)27-14-15-27)21-26-16-18-54-39(26)31-22-29(25-10-6-4-7-11-25)35-38(46)44(57-41(35)49-31)59(53)28-12-8-5-9-13-28/h4,6-7,10-11,16-19,22-24,27-28H,2-3,5,8-9,12-15,20-21,45-46H2,1H3.
What are the key properties of 6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine?
6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine has a molecular weight of 894.28 g/mol, XLogP of 11.73, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[5-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-1-cyclopropylimidazol-2-yl]methyl]thiophen-2-yl]-2-cyclohexylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 134474501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).