methyl 6-[(2-fluorophenyl)methyl]-2-(2-methylpropylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H25FN2O4S2 — CID 126466822

IUPACmethyl 6-[(2-fluorophenyl)methyl]-2-(2-methylpropylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCC(C)C)sc2c1CCN(Cc1ccccc1F)C2
InChIInChI=1S/C20H25FN2O4S2/c1-13(2)10-22-29(25,26)20-18(19(24)27-3)15-8-9-23(12-17(15)28-20)11-14-6-4-5-7-16(14)21/h4-7,13,22H,8-12H2,1-3H3
InChIKeyZCWNOIRELLQRQR-UHFFFAOYSA-N
MW440.56 g/mol
LogP3.17
Rot. Bonds7

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

methyl 6-[(2-fluorophenyl)methyl]-2-(2-methylpropylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 126466822) has the molecular formula C20H25FN2O4S2 and a molecular weight of 440.56 g/mol. Its IUPAC name is methyl 6-[(2-fluorophenyl)methyl]-2-(2-methylpropylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-fluorophenyl)methyl]-2-(2-methylpropylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID126466822
Molecular FormulaC20H25FN2O4S2
Molecular Weight440.56 g/mol
Exact Mass440.12
IUPAC Namemethyl 6-[(2-fluorophenyl)methyl]-2-(2-methylpropylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCC(C)C)sc2c1CCN(Cc1ccccc1F)C2
InChIInChI=1S/C20H25FN2O4S2/c1-13(2)10-22-29(25,26)20-18(19(24)27-3)15-8-9-23(12-17(15)28-20)11-14-6-4-5-7-16(14)21/h4-7,13,22H,8-12H2,1-3H3
InChIKeyZCWNOIRELLQRQR-UHFFFAOYSA-N
XLogP3.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-fluorophenyl)methyl]-2-(2-methylpropylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2-fluorophenyl)methyl]-2-(2-methylpropylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 126466822) is methyl 6-[(2-fluorophenyl)methyl]-2-(2-methylpropylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2-fluorophenyl)methyl]-2-(2-methylpropylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2-fluorophenyl)methyl]-2-(2-methylpropylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)NCC(C)C)sc2c1CCN(Cc1ccccc1F)C2.
What is the InChIKey of methyl 6-[(2-fluorophenyl)methyl]-2-(2-methylpropylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is ZCWNOIRELLQRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4S2/c1-13(2)10-22-29(25,26)20-18(19(24)27-3)15-8-9-23(12-17(15)28-20)11-14-6-4-5-7-16(14)21/h4-7,13,22H,8-12H2,1-3H3.
What are the key properties of methyl 6-[(2-fluorophenyl)methyl]-2-(2-methylpropylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-[(2-fluorophenyl)methyl]-2-(2-methylpropylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 440.56 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-fluorophenyl)methyl]-2-(2-methylpropylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 126466822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).