2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide

C20H26N3O2S+ — CID 7596816

IUPAC2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESCC[NH+]1CCc2c(sc(NC(=O)Cc3ccc(C)cc3C)c2C(N)=O)C1
InChIInChI=1S/C20H25N3O2S/c1-4-23-8-7-15-16(11-23)26-20(18(15)19(21)25)22-17(24)10-14-6-5-12(2)9-13(14)3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H2,21,25)(H,22,24)/p+1
InChIKeyWHYWACYPIKYAKE-UHFFFAOYSA-O
MW372.51 g/mol
LogP1.61
Rot. Bonds5

About 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide

2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (PubChem CID 7596816) has the molecular formula C20H26N3O2S+ and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
PubChem CID7596816
Molecular FormulaC20H26N3O2S+
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC Name2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESCC[NH+]1CCc2c(sc(NC(=O)Cc3ccc(C)cc3C)c2C(N)=O)C1
InChIInChI=1S/C20H25N3O2S/c1-4-23-8-7-15-16(11-23)26-20(18(15)19(21)25)22-17(24)10-14-6-5-12(2)9-13(14)3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H2,21,25)(H,22,24)/p+1
InChIKeyWHYWACYPIKYAKE-UHFFFAOYSA-O
XLogP1.61
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide with MolForge

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Related Compounds

6-ethyl-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095809
2-[(3,4-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095757
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596939
ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163835
ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2384402
methyl N-[2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7597056
methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7545341
2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7096393
ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29057867
2-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3680344
methyl (6S)-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596941
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44992377

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The IUPAC name of 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (CID 7596816) is 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.
What is the SMILES notation for 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The canonical SMILES for 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is CC[NH+]1CCc2c(sc(NC(=O)Cc3ccc(C)cc3C)c2C(N)=O)C1.
What is the InChIKey of 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The InChIKey is WHYWACYPIKYAKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O2S/c1-4-23-8-7-15-16(11-23)26-20(18(15)19(21)25)22-17(24)10-14-6-5-12(2)9-13(14)3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H2,21,25)(H,22,24)/p+1.
What are the key properties of 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is sourced from PubChem (CID 7596816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).