methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate

C25H24N4O5S2 — CID 156754498

IUPACmethyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCc3c(sc(NC(=O)Cc4ccc(S(N)(=O)=O)cc4)c3C#N)C2)c1
InChIInChI=1S/C25H24N4O5S2/c1-34-25(31)18-4-2-3-17(11-18)14-29-10-9-20-21(13-26)24(35-22(20)15-29)28-23(30)12-16-5-7-19(8-6-16)36(27,32)33/h2-8,11H,9-10,12,14-15H2,1H3,(H,28,30)(H2,27,32,33)
InChIKeyHIXGENVCZSPLEP-UHFFFAOYSA-N
MW524.62 g/mol
LogP2.79
Rot. Bonds7

About methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate

methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate (PubChem CID 156754498) has the molecular formula C25H24N4O5S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate
PubChem CID156754498
Molecular FormulaC25H24N4O5S2
Molecular Weight524.62 g/mol
Exact Mass524.12
IUPAC Namemethyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCc3c(sc(NC(=O)Cc4ccc(S(N)(=O)=O)cc4)c3C#N)C2)c1
InChIInChI=1S/C25H24N4O5S2/c1-34-25(31)18-4-2-3-17(11-18)14-29-10-9-20-21(13-26)24(35-22(20)15-29)28-23(30)12-16-5-7-19(8-6-16)36(27,32)33/h2-8,11H,9-10,12,14-15H2,1H3,(H,28,30)(H2,27,32,33)
InChIKeyHIXGENVCZSPLEP-UHFFFAOYSA-N
XLogP2.79
TPSA142.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate
CID 146279833
N-[3-cyano-6-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
CID 156754463
methyl 3-[[3-cyano-2-[[2-(4-methylsulfonylcyclohexa-1,5-dien-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate
CID 167297911
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-methoxyphenyl)acetamide;hydrochloride
CID 44991266
N-[3-cyano-6-[(3-methylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 167297884
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-ethoxyphenyl)acetamide
CID 30715421
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride
CID 44827444
4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide
CID 163460583
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042370
tert-butyl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-(4-sulfamoylphenyl)acetic acid
CID 163484667
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-thiophen-2-ylacetamide
CID 30515949
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride
CID 44989538

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate (CID 156754498) is methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCc3c(sc(NC(=O)Cc4ccc(S(N)(=O)=O)cc4)c3C#N)C2)c1.
What is the InChIKey of methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate?
The InChIKey is HIXGENVCZSPLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S2/c1-34-25(31)18-4-2-3-17(11-18)14-29-10-9-20-21(13-26)24(35-22(20)15-29)28-23(30)12-16-5-7-19(8-6-16)36(27,32)33/h2-8,11H,9-10,12,14-15H2,1H3,(H,28,30)(H2,27,32,33).
What are the key properties of methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate?
methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate has a molecular weight of 524.62 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-cyano-2-[[2-(4-sulfamoylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methyl]benzoate is sourced from PubChem (CID 156754498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).