methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C21H28N2O4S3 — CID 26402622

IUPACmethyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC(C)(C)C)sc2c1CCN(Cc1ccc(SC)cc1)C2
InChIInChI=1S/C21H28N2O4S3/c1-21(2,3)22-30(25,26)20-18(19(24)27-4)16-10-11-23(13-17(16)29-20)12-14-6-8-15(28-5)9-7-14/h6-9,22H,10-13H2,1-5H3
InChIKeyRFMFDRASXRDMOC-UHFFFAOYSA-N
MW468.67 g/mol
LogP3.89
Rot. Bonds6

About methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 26402622) has the molecular formula C21H28N2O4S3 and a molecular weight of 468.67 g/mol. Its IUPAC name is methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID26402622
Molecular FormulaC21H28N2O4S3
Molecular Weight468.67 g/mol
Exact Mass468.12
IUPAC Namemethyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC(C)(C)C)sc2c1CCN(Cc1ccc(SC)cc1)C2
InChIInChI=1S/C21H28N2O4S3/c1-21(2,3)22-30(25,26)20-18(19(24)27-4)16-10-11-23(13-17(16)29-20)12-14-6-8-15(28-5)9-7-14/h6-9,22H,10-13H2,1-5H3
InChIKeyRFMFDRASXRDMOC-UHFFFAOYSA-N
XLogP3.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29254101
methyl 2-(cyclopentylsulfamoyl)-6-[(3,4-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29219222
methyl 6-(9H-fluoren-2-ylmethyl)-2-(methylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26319185
methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29255322
methyl 6-benzyl-2-[cyclopropylmethyl(propyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29088635
methyl 2-acetamido-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5055195
methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26318982
methyl 2-(cyclopropylsulfamoyl)-6-[(2,3-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 126467516
methyl 6-benzyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29033936
methyl 6-ethyl-2-[(4-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44987429
methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29153428
methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26401168

Frequently Asked Questions

What is the IUPAC name of methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 26402622) is methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)NC(C)(C)C)sc2c1CCN(Cc1ccc(SC)cc1)C2.
What is the InChIKey of methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is RFMFDRASXRDMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S3/c1-21(2,3)22-30(25,26)20-18(19(24)27-4)16-10-11-23(13-17(16)29-20)12-14-6-8-15(28-5)9-7-14/h6-9,22H,10-13H2,1-5H3.
What are the key properties of methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 468.67 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26402622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).