ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C21H32N3O4S+ — CID 11940294

IUPACethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CC[C@H]3CCCC[C@@H]3C2)sc(C(=O)NC)c1C
InChIInChI=1S/C21H31N3O4S/c1-4-28-21(27)17-13(2)18(19(26)22-3)29-20(17)23-16(25)12-24-10-9-14-7-5-6-8-15(14)11-24/h14-15H,4-12H2,1-3H3,(H,22,26)(H,23,25)/p+1/t14-,15-/m1/s1
InChIKeyGAOCLMWYVUXYJG-HUUCEWRRSA-O
MW422.57 g/mol
LogP1.63
Rot. Bonds6

About ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 11940294) has the molecular formula C21H32N3O4S+ and a molecular weight of 422.57 g/mol. Its IUPAC name is ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID11940294
Molecular FormulaC21H32N3O4S+
Molecular Weight422.57 g/mol
Exact Mass422.21
IUPAC Nameethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CC[C@H]3CCCC[C@@H]3C2)sc(C(=O)NC)c1C
InChIInChI=1S/C21H31N3O4S/c1-4-28-21(27)17-13(2)18(19(26)22-3)29-20(17)23-16(25)12-24-10-9-14-7-5-6-8-15(14)11-24/h14-15H,4-12H2,1-3H3,(H,22,26)(H,23,25)/p+1/t14-,15-/m1/s1
InChIKeyGAOCLMWYVUXYJG-HUUCEWRRSA-O
XLogP1.63
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 2682032
ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2459240
ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8705585
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2118603
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7777856
4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 7858682
ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8904734
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895671
ethyl 2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27133990
ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 34171441
ethyl 2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 51269913
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 2682198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 11940294) is ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[NH+]2CC[C@H]3CCCC[C@@H]3C2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is GAOCLMWYVUXYJG-HUUCEWRRSA-O. The full InChI is InChI=1S/C21H31N3O4S/c1-4-28-21(27)17-13(2)18(19(26)22-3)29-20(17)23-16(25)12-24-10-9-14-7-5-6-8-15(14)11-24/h14-15H,4-12H2,1-3H3,(H,22,26)(H,23,25)/p+1/t14-,15-/m1/s1.
What are the key properties of ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 11940294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).