methyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

C25H36ClN3O5S2 — CID 16806146

IUPACmethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2c1CCN(C)C2.Cl
InChIInChI=1S/C25H35N3O5S2.ClH/c1-16(2)13-28(14-17(3)4)35(31,32)19-9-7-18(8-10-19)23(29)26-24-22(25(30)33-6)20-11-12-27(5)15-21(20)34-24;/h7-10,16-17H,11-15H2,1-6H3,(H,26,29);1H
InChIKeySGSRFGCFTWWCTD-UHFFFAOYSA-N
MW558.17 g/mol
LogP4.50
Rot. Bonds9

About methyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

methyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 16806146) has the molecular formula C25H36ClN3O5S2 and a molecular weight of 558.17 g/mol. Its IUPAC name is methyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID16806146
Molecular FormulaC25H36ClN3O5S2
Molecular Weight558.17 g/mol
Exact Mass557.18
IUPAC Namemethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2c1CCN(C)C2.Cl
InChIInChI=1S/C25H35N3O5S2.ClH/c1-16(2)13-28(14-17(3)4)35(31,32)19-9-7-18(8-10-19)23(29)26-24-22(25(30)33-6)20-11-12-27(5)15-21(20)34-24;/h7-10,16-17H,11-15H2,1-6H3,(H,26,29);1H
InChIKeySGSRFGCFTWWCTD-UHFFFAOYSA-N
XLogP4.50
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.17
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806147
methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4055304
2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4184678
ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973207
ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3640440
methyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3623737
2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16806228
methyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806159
2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3649730
methyl 6-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44826585
methyl 6-methyl-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3602693
ethyl 6-methyl-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989541

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 16806146) is methyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2c1CCN(C)C2.Cl.
What is the InChIKey of methyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The InChIKey is SGSRFGCFTWWCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S2.ClH/c1-16(2)13-28(14-17(3)4)35(31,32)19-9-7-18(8-10-19)23(29)26-24-22(25(30)33-6)20-11-12-27(5)15-21(20)34-24;/h7-10,16-17H,11-15H2,1-6H3,(H,26,29);1H.
What are the key properties of methyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
methyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 558.17 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 16806146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).