methyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate

C25H29N3O3S — CID 23886637

IUPACmethyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1nc2c(cc1C#N)CC(C(C)(C)C)CC2
InChIInChI=1S/C25H29N3O3S/c1-15(22(29)27-21-9-7-6-8-19(21)24(30)31-5)32-23-17(14-26)12-16-13-18(25(2,3)4)10-11-20(16)28-23/h6-9,12,15,18H,10-11,13H2,1-5H3,(H,27,29)
InChIKeyLJHFLBPSEOEXLM-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.01
Rot. Bonds5

About methyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate

methyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate (PubChem CID 23886637) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is methyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate
PubChem CID23886637
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Namemethyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1nc2c(cc1C#N)CC(C(C)(C)C)CC2
InChIInChI=1S/C25H29N3O3S/c1-15(22(29)27-21-9-7-6-8-19(21)24(30)31-5)32-23-17(14-26)12-16-13-18(25(2,3)4)10-11-20(16)28-23/h6-9,12,15,18H,10-11,13H2,1-5H3,(H,27,29)
InChIKeyLJHFLBPSEOEXLM-UHFFFAOYSA-N
XLogP5.01
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate with MolForge

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Related Compounds

methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate
CID 23914716
2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 23830495
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 23970591
2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 23998395
2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23743351
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 23801718
ethyl 2-[2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate
CID 23970542
N-(5-chloro-2-methylphenyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
CID 23886611
2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25049200
2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
CID 25046354
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 23830479
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23830462

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate?
The IUPAC name of methyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate (CID 23886637) is methyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)Sc1nc2c(cc1C#N)CC(C(C)(C)C)CC2.
What is the InChIKey of methyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate?
The InChIKey is LJHFLBPSEOEXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-15(22(29)27-21-9-7-6-8-19(21)24(30)31-5)32-23-17(14-26)12-16-13-18(25(2,3)4)10-11-20(16)28-23/h6-9,12,15,18H,10-11,13H2,1-5H3,(H,27,29).
What are the key properties of methyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate?
methyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate has a molecular weight of 451.59 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 23886637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).