ethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate

C23H24N2O6S — CID 51968850

IUPACethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C23H24N2O6S/c1-2-29-23(28)20-16(13-3-4-13)12-32-22(20)24-21(27)14-9-19(26)25(11-14)15-5-6-17-18(10-15)31-8-7-30-17/h5-6,10,12-14H,2-4,7-9,11H2,1H3,(H,24,27)/t14-/m1/s1
InChIKeyJOPDRCSPCJGRTL-CQSZACIVSA-N
MW456.52 g/mol
LogP3.57
Rot. Bonds6

About ethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 51968850) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate
PubChem CID51968850
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Nameethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C23H24N2O6S/c1-2-29-23(28)20-16(13-3-4-13)12-32-22(20)24-21(27)14-9-19(26)25(11-14)15-5-6-17-18(10-15)31-8-7-30-17/h5-6,10,12-14H,2-4,7-9,11H2,1H3,(H,24,27)/t14-/m1/s1
InChIKeyJOPDRCSPCJGRTL-CQSZACIVSA-N
XLogP3.57
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
propyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 18205619
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 2091453
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 4567433
N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119640860
butyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 18287745
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 26918293
ethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 21230144
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55383821
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethoxy-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9102355
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate (CID 51968850) is ethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is JOPDRCSPCJGRTL-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-2-29-23(28)20-16(13-3-4-13)12-32-22(20)24-21(27)14-9-19(26)25(11-14)15-5-6-17-18(10-15)31-8-7-30-17/h5-6,10,12-14H,2-4,7-9,11H2,1H3,(H,24,27)/t14-/m1/s1.
What are the key properties of ethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 51968850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).