methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C24H28N2O5S2 — CID 118755682

IUPACmethyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCC(C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1c(O)ccc3ccccc13)C2
InChIInChI=1S/C24H28N2O5S2/c1-4-15(2)25-33(29,30)24-22(23(28)31-3)18-11-12-26(14-21(18)32-24)13-19-17-8-6-5-7-16(17)9-10-20(19)27/h5-10,15,25,27H,4,11-14H2,1-3H3
InChIKeyZGSSRBTWYYGTPR-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.03
Rot. Bonds7

About methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 118755682) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID118755682
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC Namemethyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCC(C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1c(O)ccc3ccccc13)C2
InChIInChI=1S/C24H28N2O5S2/c1-4-15(2)25-33(29,30)24-22(23(28)31-3)18-11-12-26(14-21(18)32-24)13-19-17-8-6-5-7-16(17)9-10-20(19)27/h5-10,15,25,27H,4,11-14H2,1-3H3
InChIKeyZGSSRBTWYYGTPR-UHFFFAOYSA-N
XLogP4.03
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-6-(4-phenylbutanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42419336
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-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26402622
methyl 6-(1H-indol-2-ylmethyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26353206
methyl 6-(9H-fluoren-2-ylmethyl)-2-(methylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26319185
methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806182
methyl 6-benzyl-2-[cyclopropylmethyl(propyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29088635
methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26401168
methyl 2-(azepan-1-ylsulfonyl)-6-(2-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45167671
methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45243589
methyl 2-(ethylsulfamoyl)-6-(2-methoxycarbonylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26356744

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 118755682) is methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCC(C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1c(O)ccc3ccccc13)C2.
What is the InChIKey of methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is ZGSSRBTWYYGTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S2/c1-4-15(2)25-33(29,30)24-22(23(28)31-3)18-11-12-26(14-21(18)32-24)13-19-17-8-6-5-7-16(17)9-10-20(19)27/h5-10,15,25,27H,4,11-14H2,1-3H3.
What are the key properties of methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 118755682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).