ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C21H29N3O3S — CID 3954839

IUPACethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNCC(c2ccccc2)N(C)C)sc(C)c1C
InChIInChI=1S/C21H29N3O3S/c1-6-27-21(26)19-14(2)15(3)28-20(19)23-18(25)13-22-12-17(24(4)5)16-10-8-7-9-11-16/h7-11,17,22H,6,12-13H2,1-5H3,(H,23,25)
InChIKeyRSTCGKXBBFMXMS-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.37
Rot. Bonds9

About ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3954839) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID3954839
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Nameethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNCC(c2ccccc2)N(C)C)sc(C)c1C
InChIInChI=1S/C21H29N3O3S/c1-6-27-21(26)19-14(2)15(3)28-20(19)23-18(25)13-22-12-17(24(4)5)16-10-8-7-9-11-16/h7-11,17,22H,6,12-13H2,1-5H3,(H,23,25)
InChIKeyRSTCGKXBBFMXMS-UHFFFAOYSA-N
XLogP3.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2409187
ethyl 2-[[2-[(2R)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7821473
ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 4069146
ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560
ethyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 652693
ethyl 5-acetyl-4-methyl-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684431
[2-oxo-2-(1-phenylethylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914931
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9099189
ethyl 2-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 74267714
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684463
ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 16648920
propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4205923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 3954839) is ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNCC(c2ccccc2)N(C)C)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is RSTCGKXBBFMXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-6-27-21(26)19-14(2)15(3)28-20(19)23-18(25)13-22-12-17(24(4)5)16-10-8-7-9-11-16/h7-11,17,22H,6,12-13H2,1-5H3,(H,23,25).
What are the key properties of ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3954839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).