ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

C21H27ClN2O5S2 — CID 44989697

IUPACethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)CC)cc2)sc2c1CCN(CC)C2.Cl
InChIInChI=1S/C21H26N2O5S2.ClH/c1-4-23-12-11-16-17(13-23)29-20(18(16)21(25)28-5-2)22-19(24)14-7-9-15(10-8-14)30(26,27)6-3;/h7-10H,4-6,11-13H2,1-3H3,(H,22,24);1H
InChIKeyWAFFIAVJTTUITA-UHFFFAOYSA-N
MW487.04 g/mol
LogP3.77
Rot. Bonds7

About ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 44989697) has the molecular formula C21H27ClN2O5S2 and a molecular weight of 487.04 g/mol. Its IUPAC name is ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID44989697
Molecular FormulaC21H27ClN2O5S2
Molecular Weight487.04 g/mol
Exact Mass486.10
IUPAC Nameethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)CC)cc2)sc2c1CCN(CC)C2.Cl
InChIInChI=1S/C21H26N2O5S2.ClH/c1-4-23-12-11-16-17(13-23)29-20(18(16)21(25)28-5-2)22-19(24)14-7-9-15(10-8-14)30(26,27)6-3;/h7-10H,4-6,11-13H2,1-3H3,(H,22,24);1H
InChIKeyWAFFIAVJTTUITA-UHFFFAOYSA-N
XLogP3.77
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.04
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 6-ethyl-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3626023
ethyl 2-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806112
ethyl 2-[(3,4-difluorobenzoyl)amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43949958
ethyl 6-methyl-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989541
ethyl 6-ethyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 16838528
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4183391
ethyl 6-benzyl-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4099251
methyl 6-ethyl-2-[(3-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41028731
6-benzyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 18577064
ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973207
2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16806226
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4126623

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 44989697) is ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)CC)cc2)sc2c1CCN(CC)C2.Cl.
What is the InChIKey of ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The InChIKey is WAFFIAVJTTUITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2.ClH/c1-4-23-12-11-16-17(13-23)29-20(18(16)21(25)28-5-2)22-19(24)14-7-9-15(10-8-14)30(26,27)6-3;/h7-10H,4-6,11-13H2,1-3H3,(H,22,24);1H.
What are the key properties of ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 487.04 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 44989697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).