3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide

C56H58ClF2N7O7S2 — CID 166555566

IUPAC3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCSCCOCCN2CCNC(C)C2)c1
InChIInChI=1S/C35H41F2N5O5S.C21H17ClN2O2S/c1-23-6-9-30(41-33(44)34(10-11-34)27-7-8-28-29(21-27)47-35(36,37)46-28)40-31(23)25-4-3-5-26(20-25)32(43)39-13-18-48-19-17-45-16-15-42-14-12-38-24(2)22-42;1-10-5-12(22)6-15(11(10)2)14-3-4-23-18-7-13(27-19(14)18)9-24-20(25)16-8-17(16)21(24)26/h3-9,20-21,24,38H,10-19,22H2,1-2H3,(H,39,43)(H,40,41,44);3-7,16-17H,8-9H2,1-2H3
InChIKeyILUBYXWFUQXWGQ-UHFFFAOYSA-N
MW1078.70 g/mol
LogP9.56
Rot. Bonds17

About 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide

3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide (PubChem CID 166555566) has the molecular formula C56H58ClF2N7O7S2 and a molecular weight of 1078.70 g/mol. Its IUPAC name is 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide
PubChem CID166555566
Molecular FormulaC56H58ClF2N7O7S2
Molecular Weight1078.70 g/mol
Exact Mass1077.35
IUPAC Name3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCSCCOCCN2CCNC(C)C2)c1
InChIInChI=1S/C35H41F2N5O5S.C21H17ClN2O2S/c1-23-6-9-30(41-33(44)34(10-11-34)27-7-8-28-29(21-27)47-35(36,37)46-28)40-31(23)25-4-3-5-26(20-25)32(43)39-13-18-48-19-17-45-16-15-42-14-12-38-24(2)22-42;1-10-5-12(22)6-15(11(10)2)14-3-4-23-18-7-13(27-19(14)18)9-24-20(25)16-8-17(16)21(24)26/h3-9,20-21,24,38H,10-19,22H2,1-2H3,(H,39,43)(H,40,41,44);3-7,16-17H,8-9H2,1-2H3
InChIKeyILUBYXWFUQXWGQ-UHFFFAOYSA-N
XLogP9.56
TPSA164.32 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.70
LogP ≤ 59.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide?
The IUPAC name of 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide (CID 166555566) is 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide?
The canonical SMILES for 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCSCCOCCN2CCNC(C)C2)c1.
What is the InChIKey of 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide?
The InChIKey is ILUBYXWFUQXWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N5O5S.C21H17ClN2O2S/c1-23-6-9-30(41-33(44)34(10-11-34)27-7-8-28-29(21-27)47-35(36,37)46-28)40-31(23)25-4-3-5-26(20-25)32(43)39-13-18-48-19-17-45-16-15-42-14-12-38-24(2)22-42;1-10-5-12(22)6-15(11(10)2)14-3-4-23-18-7-13(27-19(14)18)9-24-20(25)16-8-17(16)21(24)26/h3-9,20-21,24,38H,10-19,22H2,1-2H3,(H,39,43)(H,40,41,44);3-7,16-17H,8-9H2,1-2H3.
What are the key properties of 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide?
3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide has a molecular weight of 1078.70 g/mol, XLogP of 9.56, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(3-methylpiperazin-1-yl)ethoxy]ethylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 166555566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).