ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

C21H29N3O3S+2 — CID 8896186

IUPACethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CC[NH+](C)CC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-4-27-21(26)19-18(16-8-6-5-7-9-16)15(2)28-20(19)22-17(25)14-24-12-10-23(3)11-13-24/h5-9H,4,10-14H2,1-3H3,(H,22,25)/p+2
InChIKeyQFFLOHWCUIOVRP-UHFFFAOYSA-P
MW403.55 g/mol
LogP0.25
Rot. Bonds6

About ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 8896186) has the molecular formula C21H29N3O3S+2 and a molecular weight of 403.55 g/mol. Its IUPAC name is ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID8896186
Molecular FormulaC21H29N3O3S+2
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Nameethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CC[NH+](C)CC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-4-27-21(26)19-18(16-8-6-5-7-9-16)15(2)28-20(19)22-17(25)14-24-12-10-23(3)11-13-24/h5-9H,4,10-14H2,1-3H3,(H,22,25)/p+2
InChIKeyQFFLOHWCUIOVRP-UHFFFAOYSA-P
XLogP0.25
TPSA64.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 4076650
ethyl 5-chloro-2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7897380
ethyl 2-[(2-cyclopentylsulfanylacetyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7825650
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673641
ethyl 4,5-dimethyl-2-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 8726554
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557
ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 110503165
ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 7441459

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 8896186) is ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[NH+]2CC[NH+](C)CC2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is QFFLOHWCUIOVRP-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H27N3O3S/c1-4-27-21(26)19-18(16-8-6-5-7-9-16)15(2)28-20(19)22-17(25)14-24-12-10-23(3)11-13-24/h5-9H,4,10-14H2,1-3H3,(H,22,25)/p+2.
What are the key properties of ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 8896186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).