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

C21H28N4O4S2 — CID 74501024

IUPACmethyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(CC1CNNC1c1ccccc1)C2
InChIInChI=1S/C21H28N4O4S2/c1-3-23-31(27,28)21-18(20(26)29-2)16-9-10-25(13-17(16)30-21)12-15-11-22-24-19(15)14-7-5-4-6-8-14/h4-8,15,19,22-24H,3,9-13H2,1-2H3
InChIKeyXKBFRTOIVAQDCH-UHFFFAOYSA-N
MW464.61 g/mol
LogP1.66
Rot. Bonds7

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

methyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 74501024) has the molecular formula C21H28N4O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is methyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID74501024
Molecular FormulaC21H28N4O4S2
Molecular Weight464.61 g/mol
Exact Mass464.16
IUPAC Namemethyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(CC1CNNC1c1ccccc1)C2
InChIInChI=1S/C21H28N4O4S2/c1-3-23-31(27,28)21-18(20(26)29-2)16-9-10-25(13-17(16)30-21)12-15-11-22-24-19(15)14-7-5-4-6-8-14/h4-8,15,19,22-24H,3,9-13H2,1-2H3
InChIKeyXKBFRTOIVAQDCH-UHFFFAOYSA-N
XLogP1.66
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-(ethylsulfamoyl)-6-(2-methoxycarbonylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26356744
methyl 6-benzoyl-2-[(2-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42471182
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-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26401168
methyl 6-(oxan-4-yl)-2-(2-phenylethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42406101
methyl 6-benzyl-2-[cyclopropylmethyl(propyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29088635
methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 118755682
methyl 2-(2-phenylethylsulfamoyl)-6-(pyrazine-2-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42499146
methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45199759
methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45243589
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-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 74807394

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 74501024) is methyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(CC1CNNC1c1ccccc1)C2.
What is the InChIKey of methyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is XKBFRTOIVAQDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S2/c1-3-23-31(27,28)21-18(20(26)29-2)16-9-10-25(13-17(16)30-21)12-15-11-22-24-19(15)14-7-5-4-6-8-14/h4-8,15,19,22-24H,3,9-13H2,1-2H3.
What are the key properties of methyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 74501024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).