methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H22ClFN2O5S2 — CID 26403731

IUPACmethyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCC[C@@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(F)cc1Cl)C2
InChIInChI=1S/C20H22ClFN2O5S2/c1-4-11(2)23-31(27,28)20-17(19(26)29-3)14-7-8-24(10-16(14)30-20)18(25)13-6-5-12(22)9-15(13)21/h5-6,9,11,23H,4,7-8,10H2,1-3H3/t11-/m1/s1
InChIKeyAZSTYPCRGDERKG-LLVKDONJSA-N
MW488.99 g/mol
LogP3.60
Rot. Bonds6

About methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 26403731) has the molecular formula C20H22ClFN2O5S2 and a molecular weight of 488.99 g/mol. Its IUPAC name is methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID26403731
Molecular FormulaC20H22ClFN2O5S2
Molecular Weight488.99 g/mol
Exact Mass488.06
IUPAC Namemethyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCC[C@@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(F)cc1Cl)C2
InChIInChI=1S/C20H22ClFN2O5S2/c1-4-11(2)23-31(27,28)20-17(19(26)29-3)14-7-8-24(10-16(14)30-20)18(25)13-6-5-12(22)9-15(13)21/h5-6,9,11,23H,4,7-8,10H2,1-3H3/t11-/m1/s1
InChIKeyAZSTYPCRGDERKG-LLVKDONJSA-N
XLogP3.60
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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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-(ethylsulfamoyl)-6-(2-methoxycarbonylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26356744
diethyl 2-[(2-chloro-4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993383
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-[(3,5-dimethylphenyl)sulfamoyl]-6-(2-methylbutanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45182693
methyl 2-[2-(3-fluorophenyl)ethylsulfamoyl]-6-(2-methylsulfanylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42238584
methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26318982
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 6-benzoyl-2-[(2-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42471182
methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 74807394
methyl 6-(cyclopentene-1-carbonyl)-2-(diethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26275257
methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45243589

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of 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) is methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CC[C@@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(F)cc1Cl)C2.
What is the InChIKey of methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is AZSTYPCRGDERKG-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22ClFN2O5S2/c1-4-11(2)23-31(27,28)20-17(19(26)29-3)14-7-8-24(10-16(14)30-20)18(25)13-6-5-12(22)9-15(13)21/h5-6,9,11,23H,4,7-8,10H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 488.99 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26403731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).