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

C27H40ClN3O5S2 — CID 16806147

IUPACmethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-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(C)C)C2.Cl
InChIInChI=1S/C27H39N3O5S2.ClH/c1-17(2)14-30(15-18(3)4)37(33,34)21-10-8-20(9-11-21)25(31)28-26-24(27(32)35-7)22-12-13-29(19(5)6)16-23(22)36-26;/h8-11,17-19H,12-16H2,1-7H3,(H,28,31);1H
InChIKeyCHZNMXMUOWGDKA-UHFFFAOYSA-N
MW586.22 g/mol
LogP5.28
Rot. Bonds10

About 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

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 (PubChem CID 16806147) has the molecular formula C27H40ClN3O5S2 and a molecular weight of 586.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID16806147
Molecular FormulaC27H40ClN3O5S2
Molecular Weight586.22 g/mol
Exact Mass585.21
IUPAC Namemethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-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(C)C)C2.Cl
InChIInChI=1S/C27H39N3O5S2.ClH/c1-17(2)14-30(15-18(3)4)37(33,34)21-10-8-20(9-11-21)25(31)28-26-24(27(32)35-7)22-12-13-29(19(5)6)16-23(22)36-26;/h8-11,17-19H,12-16H2,1-7H3,(H,28,31);1H
InChIKeyCHZNMXMUOWGDKA-UHFFFAOYSA-N
XLogP5.28
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.22
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
methyl 2-[(4-methylsulfonylbenzoyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989548
methyl 2-[(4-bromobenzoyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 71778286
2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-N-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4144655
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4996331
methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5070168
ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3646817
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-methoxyethyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951563
4-[bis(2-methylpropyl)sulfamoyl]-N-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;hydrochloride
CID 18567168
methyl 2-(naphthalene-2-carbonylamino)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4050209

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2c1CCN(C(C)C)C2.Cl.
What is the InChIKey of 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?
The InChIKey is CHZNMXMUOWGDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S2.ClH/c1-17(2)14-30(15-18(3)4)37(33,34)21-10-8-20(9-11-21)25(31)28-26-24(27(32)35-7)22-12-13-29(19(5)6)16-23(22)36-26;/h8-11,17-19H,12-16H2,1-7H3,(H,28,31);1H.
What are the key properties of 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?
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 has a molecular weight of 586.22 g/mol, XLogP of 5.28, 10 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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 16806147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).