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

C19H20F2N2O4S2 — CID 56856500

IUPACmethyl 2-(cyclopropylsulfamoyl)-6-[(2,6-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC2CC2)sc2c1CCN(Cc1c(F)cccc1F)C2
InChIInChI=1S/C19H20F2N2O4S2/c1-27-18(24)17-12-7-8-23(9-13-14(20)3-2-4-15(13)21)10-16(12)28-19(17)29(25,26)22-11-5-6-11/h2-4,11,22H,5-10H2,1H3
InChIKeyNXOCMRBPDUBBKH-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.81
Rot. Bonds6

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

methyl 2-(cyclopropylsulfamoyl)-6-[(2,6-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 56856500) has the molecular formula C19H20F2N2O4S2 and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl 2-(cyclopropylsulfamoyl)-6-[(2,6-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylsulfamoyl)-6-[(2,6-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID56856500
Molecular FormulaC19H20F2N2O4S2
Molecular Weight442.51 g/mol
Exact Mass442.08
IUPAC Namemethyl 2-(cyclopropylsulfamoyl)-6-[(2,6-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC2CC2)sc2c1CCN(Cc1c(F)cccc1F)C2
InChIInChI=1S/C19H20F2N2O4S2/c1-27-18(24)17-12-7-8-23(9-13-14(20)3-2-4-15(13)21)10-16(12)28-19(17)29(25,26)22-11-5-6-11/h2-4,11,22H,5-10H2,1H3
InChIKeyNXOCMRBPDUBBKH-UHFFFAOYSA-N
XLogP2.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylsulfamoyl)-6-[(2,6-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(cyclopropylsulfamoyl)-6-[(2,6-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 56856500) is methyl 2-(cyclopropylsulfamoyl)-6-[(2,6-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(cyclopropylsulfamoyl)-6-[(2,6-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(cyclopropylsulfamoyl)-6-[(2,6-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)NC2CC2)sc2c1CCN(Cc1c(F)cccc1F)C2.
What is the InChIKey of methyl 2-(cyclopropylsulfamoyl)-6-[(2,6-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is NXOCMRBPDUBBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4S2/c1-27-18(24)17-12-7-8-23(9-13-14(20)3-2-4-15(13)21)10-16(12)28-19(17)29(25,26)22-11-5-6-11/h2-4,11,22H,5-10H2,1H3.
What are the key properties of methyl 2-(cyclopropylsulfamoyl)-6-[(2,6-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(cyclopropylsulfamoyl)-6-[(2,6-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 442.51 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylsulfamoyl)-6-[(2,6-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 56856500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).