2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide

C22H26N4O6S — CID 17232875

IUPAC2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C22H26N4O6S/c1-2-30-10-11-32-18-8-4-3-7-17(18)21(29)23-22(33)25-24-20(28)15-12-19(27)26(13-15)14-16-6-5-9-31-16/h3-9,15H,2,10-14H2,1H3,(H,24,28)(H2,23,25,29,33)
InChIKeyQPQCHEHAKNRIOR-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.38
Rot. Bonds9

About 2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide

2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide (PubChem CID 17232875) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
PubChem CID17232875
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C22H26N4O6S/c1-2-30-10-11-32-18-8-4-3-7-17(18)21(29)23-22(33)25-24-20(28)15-12-19(27)26(13-15)14-16-6-5-9-31-16/h3-9,15H,2,10-14H2,1H3,(H,24,28)(H2,23,25,29,33)
InChIKeyQPQCHEHAKNRIOR-UHFFFAOYSA-N
XLogP1.38
TPSA122.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232825
2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232832
N'-(2-butoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232688
1-(furan-2-ylmethyl)-5-oxo-N'-(2-pentoxybenzoyl)pyrrolidine-3-carbohydrazide
CID 17232694
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]acetamide
CID 17232816
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]propanamide
CID 17232783
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide
CID 17232788
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17232838
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide
CID 43877465
1-(furan-2-ylmethyl)-N'-[2-(2-methoxyphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 17232632
3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17232871
3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232883

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide (CID 17232875) is 2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide is CCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1.
What is the InChIKey of 2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
The InChIKey is QPQCHEHAKNRIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-2-30-10-11-32-18-8-4-3-7-17(18)21(29)23-22(33)25-24-20(28)15-12-19(27)26(13-15)14-16-6-5-9-31-16/h3-9,15H,2,10-14H2,1H3,(H,24,28)(H2,23,25,29,33).
What are the key properties of 2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide has a molecular weight of 474.54 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17232875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).