2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol

C41H41ClN8O4S6 — CID 142485834

IUPAC2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol
SMILESCCCCS(=O)c1sc2nc(-c3nc(CCCCS(=O)c4sc5nc(-c6nccs6)cc(-c6ccc(COCCO)cc6)c5c4N)cs3)cc(-c3cnc(Cl)n3C)c2c1N
InChIInChI=1S/C41H41ClN8O4S6/c1-3-4-16-59(52)40-34(44)32-27(30-20-46-41(42)50(30)2)19-29(49-38(32)58-40)36-47-25(22-56-36)7-5-6-17-60(53)39-33(43)31-26(24-10-8-23(9-11-24)21-54-14-13-51)18-28(48-37(31)57-39)35-45-12-15-55-35/h8-12,15,18-20,22,51H,3-7,13-14,16-17,21,43-44H2,1-2H3
InChIKeyOLPBCGCXZZQZBV-UHFFFAOYSA-N
MW937.69 g/mol
LogP9.59
Rot. Bonds18

About 2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol

2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol (PubChem CID 142485834) has the molecular formula C41H41ClN8O4S6 and a molecular weight of 937.69 g/mol. Its IUPAC name is 2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol.

Molecular Properties

Compound Name2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol
PubChem CID142485834
Molecular FormulaC41H41ClN8O4S6
Molecular Weight937.69 g/mol
Exact Mass936.13
IUPAC Name2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol
SMILESCCCCS(=O)c1sc2nc(-c3nc(CCCCS(=O)c4sc5nc(-c6nccs6)cc(-c6ccc(COCCO)cc6)c5c4N)cs3)cc(-c3cnc(Cl)n3C)c2c1N
InChIInChI=1S/C41H41ClN8O4S6/c1-3-4-16-59(52)40-34(44)32-27(30-20-46-41(42)50(30)2)19-29(49-38(32)58-40)36-47-25(22-56-36)7-5-6-17-60(53)39-33(43)31-26(24-10-8-23(9-11-24)21-54-14-13-51)18-28(48-37(31)57-39)35-45-12-15-55-35/h8-12,15,18-20,22,51H,3-7,13-14,16-17,21,43-44H2,1-2H3
InChIKeyOLPBCGCXZZQZBV-UHFFFAOYSA-N
XLogP9.59
TPSA185.02 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.69
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol?
The IUPAC name of 2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol (CID 142485834) is 2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol.
What is the SMILES notation for 2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol?
The canonical SMILES for 2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol is CCCCS(=O)c1sc2nc(-c3nc(CCCCS(=O)c4sc5nc(-c6nccs6)cc(-c6ccc(COCCO)cc6)c5c4N)cs3)cc(-c3cnc(Cl)n3C)c2c1N.
What is the InChIKey of 2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol?
The InChIKey is OLPBCGCXZZQZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClN8O4S6/c1-3-4-16-59(52)40-34(44)32-27(30-20-46-41(42)50(30)2)19-29(49-38(32)58-40)36-47-25(22-56-36)7-5-6-17-60(53)39-33(43)31-26(24-10-8-23(9-11-24)21-54-14-13-51)18-28(48-37(31)57-39)35-45-12-15-55-35/h8-12,15,18-20,22,51H,3-7,13-14,16-17,21,43-44H2,1-2H3.
What are the key properties of 2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol?
2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol has a molecular weight of 937.69 g/mol, XLogP of 9.59, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-amino-2-[4-[2-[3-amino-2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazol-4-yl]butylsulfinyl]-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol is sourced from PubChem (CID 142485834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).