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

C21H27ClN2O3S — CID 44992377

IUPACmethyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCN1CCc2c(sc(NC(=O)Cc3ccc(C)cc3C)c2C(=O)OC)C1.Cl
InChIInChI=1S/C21H26N2O3S.ClH/c1-5-23-9-8-16-17(12-23)27-20(19(16)21(25)26-4)22-18(24)11-15-7-6-13(2)10-14(15)3;/h6-7,10H,5,8-9,11-12H2,1-4H3,(H,22,24);1H
InChIKeyNXURQWGBGSECJN-UHFFFAOYSA-N
MW422.98 g/mol
LogP4.13
Rot. Bonds5

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

methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 44992377) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID44992377
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Namemethyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCN1CCc2c(sc(NC(=O)Cc3ccc(C)cc3C)c2C(=O)OC)C1.Cl
InChIInChI=1S/C21H26N2O3S.ClH/c1-5-23-9-8-16-17(12-23)27-20(19(16)21(25)26-4)22-18(24)11-15-7-6-13(2)10-14(15)3;/h6-7,10H,5,8-9,11-12H2,1-4H3,(H,22,24);1H
InChIKeyNXURQWGBGSECJN-UHFFFAOYSA-N
XLogP4.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29057867
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596939
methyl (6S)-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596941
methyl 6-ethyl-2-[(2-phenoxyacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 24891892
ethyl 6-ethyl-2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 17468013
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 8718623
ethyl 6-ethyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 7545019
methyl 6-ethyl-2-[(4-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44987429
ethyl 6-ethyl-2-[[2-(4-methylphenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950132
methyl 6-ethyl-2-(3-phenoxypropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4660476
6-ethyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28861046
methyl 6-ethyl-2-[(4-propan-2-yloxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973502

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 44992377) is methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCN1CCc2c(sc(NC(=O)Cc3ccc(C)cc3C)c2C(=O)OC)C1.Cl.
What is the InChIKey of methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The InChIKey is NXURQWGBGSECJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S.ClH/c1-5-23-9-8-16-17(12-23)27-20(19(16)21(25)26-4)22-18(24)11-15-7-6-13(2)10-14(15)3;/h6-7,10H,5,8-9,11-12H2,1-4H3,(H,22,24);1H.
What are the key properties of methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 422.98 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 44992377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).