methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H25ClN2O4S2 — CID 45243589

IUPACmethyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCC(C)N1CCc2c(sc(S(=O)(=O)NCc3ccc(Cl)cc3)c2C(=O)OC)C1
InChIInChI=1S/C20H25ClN2O4S2/c1-4-13(2)23-10-9-16-17(12-23)28-20(18(16)19(24)27-3)29(25,26)22-11-14-5-7-15(21)8-6-14/h5-8,13,22H,4,9-12H2,1-3H3
InChIKeyQVPDVOQXDQRKMR-UHFFFAOYSA-N
MW457.02 g/mol
LogP3.82
Rot. Bonds7

About methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 45243589) has the molecular formula C20H25ClN2O4S2 and a molecular weight of 457.02 g/mol. Its IUPAC name is methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID45243589
Molecular FormulaC20H25ClN2O4S2
Molecular Weight457.02 g/mol
Exact Mass456.09
IUPAC Namemethyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCC(C)N1CCc2c(sc(S(=O)(=O)NCc3ccc(Cl)cc3)c2C(=O)OC)C1
InChIInChI=1S/C20H25ClN2O4S2/c1-4-13(2)23-10-9-16-17(12-23)28-20(18(16)19(24)27-3)29(25,26)22-11-14-5-7-15(21)8-6-14/h5-8,13,22H,4,9-12H2,1-3H3
InChIKeyQVPDVOQXDQRKMR-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45237215
methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 74807394
methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26318982
methyl 2-[(2-fluorophenyl)methylsulfamoyl]-6-(4-methyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42451320
methyl 2-[(4-chlorophenyl)sulfamoyl]-6-(3,3-dimethylbutanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26351845
methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26402622
methyl 6-benzoyl-2-[(2-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42471182
methyl 2-(ethylsulfamoyl)-6-(2-methoxycarbonylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26356744
methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-[2-(2,6-difluorophenyl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42246368
methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26403731
methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(2-methylbutanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45182693
methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 118755682

Frequently Asked Questions

What is the IUPAC name of methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 45243589) is methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCC(C)N1CCc2c(sc(S(=O)(=O)NCc3ccc(Cl)cc3)c2C(=O)OC)C1.
What is the InChIKey of methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is QVPDVOQXDQRKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4S2/c1-4-13(2)23-10-9-16-17(12-23)28-20(18(16)19(24)27-3)29(25,26)22-11-14-5-7-15(21)8-6-14/h5-8,13,22H,4,9-12H2,1-3H3.
What are the key properties of methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 457.02 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 45243589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).