diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C20H28N2O5S — CID 95783452

IUPACdiethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)N2CCC[C@@H]3CCC[C@H]32)c(C(=O)OCC)c1C
InChIInChI=1S/C20H28N2O5S/c1-4-26-18(23)15-12(3)16(19(24)27-5-2)28-17(15)21-20(25)22-11-7-9-13-8-6-10-14(13)22/h13-14H,4-11H2,1-3H3,(H,21,25)/t13-,14+/m0/s1
InChIKeyVAMKLYYZKFNNPB-UONOGXRCSA-N
MW408.52 g/mol
LogP4.21
Rot. Bonds5

About diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 95783452) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID95783452
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Namediethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)N2CCC[C@@H]3CCC[C@H]32)c(C(=O)OCC)c1C
InChIInChI=1S/C20H28N2O5S/c1-4-26-18(23)15-12(3)16(19(24)27-5-2)28-17(15)21-20(25)22-11-7-9-13-8-6-10-14(13)22/h13-14H,4-11H2,1-3H3,(H,21,25)/t13-,14+/m0/s1
InChIKeyVAMKLYYZKFNNPB-UONOGXRCSA-N
XLogP4.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

diethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 124840544
diethyl 5-[[2-[cyclopentyl(methyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16576373
ethyl 2-[[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 43060089
diethyl 5-(cyclohexylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693670
ethyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 17064171
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 8903276
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 8903274
diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6974791
diethyl 5-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16861579
ethyl 4,5-dimethyl-2-[[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]thiophene-3-carboxylate
CID 31900636
diethyl 5-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22197987

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 95783452) is diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)N2CCC[C@@H]3CCC[C@H]32)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is VAMKLYYZKFNNPB-UONOGXRCSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-4-26-18(23)15-12(3)16(19(24)27-5-2)28-17(15)21-20(25)22-11-7-9-13-8-6-10-14(13)22/h13-14H,4-11H2,1-3H3,(H,21,25)/t13-,14+/m0/s1.
What are the key properties of diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 408.52 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 95783452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).