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

C25H24ClF3N2O3S — CID 121023558

IUPACethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)c2ccc(C(F)(F)F)cc2)sc2c1CCN(Cc1ccccc1)C2.Cl
InChIInChI=1S/C25H23F3N2O3S.ClH/c1-2-33-24(32)21-19-12-13-30(14-16-6-4-3-5-7-16)15-20(19)34-23(21)29-22(31)17-8-10-18(11-9-17)25(26,27)28;/h3-11H,2,12-15H2,1H3,(H,29,31);1H
InChIKeyMTJGBTHHSPRGNU-UHFFFAOYSA-N
MW524.99 g/mol
LogP6.18
Rot. Bonds6

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

ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 121023558) has the molecular formula C25H24ClF3N2O3S and a molecular weight of 524.99 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID121023558
Molecular FormulaC25H24ClF3N2O3S
Molecular Weight524.99 g/mol
Exact Mass524.11
IUPAC Nameethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)c2ccc(C(F)(F)F)cc2)sc2c1CCN(Cc1ccccc1)C2.Cl
InChIInChI=1S/C25H23F3N2O3S.ClH/c1-2-33-24(32)21-19-12-13-30(14-16-6-4-3-5-7-16)15-20(19)34-23(21)29-22(31)17-8-10-18(11-9-17)25(26,27)28;/h3-11H,2,12-15H2,1H3,(H,29,31);1H
InChIKeyMTJGBTHHSPRGNU-UHFFFAOYSA-N
XLogP6.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.99
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973199
ethyl 6-benzyl-2-[(3,4-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806121
ethyl 6-benzyl-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4099251
ethyl 6-benzyl-2-[(4-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4132520
ethyl 6-benzyl-2-[(5-bromothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973337
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5177823
ethyl 6-benzyl-2-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 2429393
ethyl 6-benzyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 30851447
ethyl 6-benzyl-2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5224997
6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16798239
ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 2342299
ethyl 6-benzyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4607066

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 121023558) is ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCOC(=O)c1c(NC(=O)c2ccc(C(F)(F)F)cc2)sc2c1CCN(Cc1ccccc1)C2.Cl.
What is the InChIKey of ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The InChIKey is MTJGBTHHSPRGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S.ClH/c1-2-33-24(32)21-19-12-13-30(14-16-6-4-3-5-7-16)15-20(19)34-23(21)29-22(31)17-8-10-18(11-9-17)25(26,27)28;/h3-11H,2,12-15H2,1H3,(H,29,31);1H.
What are the key properties of ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 524.99 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 121023558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).