ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate

C18H22N3O5S+ — CID 2657075

IUPACethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)C[NH+]1CCNC(=O)C1
InChIInChI=1S/C18H21N3O5S/c1-3-25-18(24)16-12(13-5-4-11(2)26-13)10-27-17(16)20-15(23)9-21-7-6-19-14(22)8-21/h4-5,10H,3,6-9H2,1-2H3,(H,19,22)(H,20,23)/p+1
InChIKeyOCZOOPXFKMATJF-UHFFFAOYSA-O
MW392.46 g/mol
LogP0.45
Rot. Bonds6

About ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2657075) has the molecular formula C18H22N3O5S+ and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2657075
Molecular FormulaC18H22N3O5S+
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Nameethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)C[NH+]1CCNC(=O)C1
InChIInChI=1S/C18H21N3O5S/c1-3-25-18(24)16-12(13-5-4-11(2)26-13)10-27-17(16)20-15(23)9-21-7-6-19-14(22)8-21/h4-5,10H,3,6-9H2,1-2H3,(H,19,22)(H,20,23)/p+1
InChIKeyOCZOOPXFKMATJF-UHFFFAOYSA-O
XLogP0.45
TPSA102.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625956
ethyl 2-[[2-[(1S,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 29183353
ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 4876967
ethyl 2-[[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 2537881
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 8962097
ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2507705
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate
CID 24579443
ethyl 2-[[2-[4-(carbamoylamino)benzoyl]oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 2092276
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4855192
ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 8962122
ethyl 2-[[2-(2-acetamido-3-methylbenzoyl)oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 24602052
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 40854227

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 2657075) is ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)C[NH+]1CCNC(=O)C1.
What is the InChIKey of ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is OCZOOPXFKMATJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O5S/c1-3-25-18(24)16-12(13-5-4-11(2)26-13)10-27-17(16)20-15(23)9-21-7-6-19-14(22)8-21/h4-5,10H,3,6-9H2,1-2H3,(H,19,22)(H,20,23)/p+1.
What are the key properties of ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2657075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).