ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C23H22N2O4S2 — CID 112797376

IUPACethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C23H22N2O4S2/c1-2-29-23(28)20-17(18-8-5-11-30-18)14-31-22(20)24-21(27)16-7-3-6-15(12-16)13-25-10-4-9-19(25)26/h3,5-8,11-12,14H,2,4,9-10,13H2,1H3,(H,24,27)
InChIKeyNJKVNVNNSUEAPH-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.03
Rot. Bonds7

About ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 112797376) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID112797376
Molecular FormulaC23H22N2O4S2
Molecular Weight454.57 g/mol
Exact Mass454.10
IUPAC Nameethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C23H22N2O4S2/c1-2-29-23(28)20-17(18-8-5-11-30-18)14-31-22(20)24-21(27)16-7-3-6-15(12-16)13-25-10-4-9-19(25)26/h3,5-8,11-12,14H,2,4,9-10,13H2,1H3,(H,24,27)
InChIKeyNJKVNVNNSUEAPH-UHFFFAOYSA-N
XLogP5.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 112766967
ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55922308
ethyl 2-[(3-pyridin-2-yloxybenzoyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 90596771
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55426786
ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 112844681
methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate
CID 56794232
ethyl 2-(1,3-thiazole-4-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 84560643
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 26694871
ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3854899
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
ethyl 2-[(2-oxochromene-3-carbonyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 2927308

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 112797376) is ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cccc(CN2CCCC2=O)c1.
What is the InChIKey of ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is NJKVNVNNSUEAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c1-2-29-23(28)20-17(18-8-5-11-30-18)14-31-22(20)24-21(27)16-7-3-6-15(12-16)13-25-10-4-9-19(25)26/h3,5-8,11-12,14H,2,4,9-10,13H2,1H3,(H,24,27).
What are the key properties of ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 112797376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).