ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

C21H26ClN2O4S+ — CID 4076650

IUPACethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CC(C)OC(C)C2)sc(Cl)c1-c1ccccc1
InChIInChI=1S/C21H25ClN2O4S/c1-4-27-21(26)18-17(15-8-6-5-7-9-15)19(22)29-20(18)23-16(25)12-24-10-13(2)28-14(3)11-24/h5-9,13-14H,4,10-12H2,1-3H3,(H,23,25)/p+1
InChIKeyWZMGINGFOSDTPB-UHFFFAOYSA-O
MW437.97 g/mol
LogP2.88
Rot. Bonds6

About ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 4076650) has the molecular formula C21H26ClN2O4S+ and a molecular weight of 437.97 g/mol. Its IUPAC name is ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID4076650
Molecular FormulaC21H26ClN2O4S+
Molecular Weight437.97 g/mol
Exact Mass437.13
IUPAC Nameethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CC(C)OC(C)C2)sc(Cl)c1-c1ccccc1
InChIInChI=1S/C21H25ClN2O4S/c1-4-27-21(26)18-17(15-8-6-5-7-9-15)19(22)29-20(18)23-16(25)12-24-10-13(2)28-14(3)11-24/h5-9,13-14H,4,10-12H2,1-3H3,(H,23,25)/p+1
InChIKeyWZMGINGFOSDTPB-UHFFFAOYSA-O
XLogP2.88
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-chloro-2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7897380
ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8896186
ethyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5102313
ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8898907
ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate
CID 8899937
methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 3263627
ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 55816359
ethyl 5-chloro-2-[[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 4574528
ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 98406871
ethyl 2-[(2-cyclopentylsulfanylacetyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7825650
ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012314
ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2928777

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 4076650) is ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[NH+]2CC(C)OC(C)C2)sc(Cl)c1-c1ccccc1.
What is the InChIKey of ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is WZMGINGFOSDTPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25ClN2O4S/c1-4-27-21(26)18-17(15-8-6-5-7-9-15)19(22)29-20(18)23-16(25)12-24-10-13(2)28-14(3)11-24/h5-9,13-14H,4,10-12H2,1-3H3,(H,23,25)/p+1.
What are the key properties of ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 437.97 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4076650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).