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

C23H31ClN2O5S2 — CID 44989718

IUPACethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)CC)cc2)sc2c1CC(C)(C)NC2(C)C.Cl
InChIInChI=1S/C23H30N2O5S2.ClH/c1-7-30-21(27)17-16-13-22(3,4)25-23(5,6)18(16)31-20(17)24-19(26)14-9-11-15(12-10-14)32(28,29)8-2;/h9-12,25H,7-8,13H2,1-6H3,(H,24,26);1H
InChIKeyRYAHVSVHURBCSJ-UHFFFAOYSA-N
MW515.10 g/mol
LogP4.55
Rot. Bonds6

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

ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 44989718) has the molecular formula C23H31ClN2O5S2 and a molecular weight of 515.10 g/mol. Its IUPAC name is ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID44989718
Molecular FormulaC23H31ClN2O5S2
Molecular Weight515.10 g/mol
Exact Mass514.14
IUPAC Nameethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)CC)cc2)sc2c1CC(C)(C)NC2(C)C.Cl
InChIInChI=1S/C23H30N2O5S2.ClH/c1-7-30-21(27)17-16-13-22(3,4)25-23(5,6)18(16)31-20(17)24-19(26)14-9-11-15(12-10-14)32(28,29)8-2;/h9-12,25H,7-8,13H2,1-6H3,(H,24,26);1H
InChIKeyRYAHVSVHURBCSJ-UHFFFAOYSA-N
XLogP4.55
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.10
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 18558643
ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 18558645
ethyl 2-[(2-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 41028465
ethyl 2-[(3,4-diethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952470
ethyl 2-[(2,4-dimethylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4617667
ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 93472601
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 41044226
ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 3369210
ethyl 2-[(2-methoxycarbonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952506
ethyl 5,5,7,7-tetramethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 68908471
methyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 3298606
ethyl 2-(ethylcarbamoylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 17422408

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 44989718) is ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)CC)cc2)sc2c1CC(C)(C)NC2(C)C.Cl.
What is the InChIKey of ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The InChIKey is RYAHVSVHURBCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S2.ClH/c1-7-30-21(27)17-16-13-22(3,4)25-23(5,6)18(16)31-20(17)24-19(26)14-9-11-15(12-10-14)32(28,29)8-2;/h9-12,25H,7-8,13H2,1-6H3,(H,24,26);1H.
What are the key properties of ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 515.10 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 44989718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).