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

C20H22N4O5S — CID 17232825

IUPAC2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
SMILESCCOc1ccccc1C(=O)NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C20H22N4O5S/c1-2-28-16-8-4-3-7-15(16)19(27)21-20(30)23-22-18(26)13-10-17(25)24(11-13)12-14-6-5-9-29-14/h3-9,13H,2,10-12H2,1H3,(H,22,26)(H2,21,23,27,30)
InChIKeyURSKWKPOQLGAFC-UHFFFAOYSA-N
MW430.49 g/mol
LogP1.36
Rot. Bonds6

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

2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide (PubChem CID 17232825) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
PubChem CID17232825
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Name2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
SMILESCCOc1ccccc1C(=O)NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C20H22N4O5S/c1-2-28-16-8-4-3-7-15(16)19(27)21-20(30)23-22-18(26)13-10-17(25)24(11-13)12-14-6-5-9-29-14/h3-9,13H,2,10-12H2,1H3,(H,22,26)(H2,21,23,27,30)
InChIKeyURSKWKPOQLGAFC-UHFFFAOYSA-N
XLogP1.36
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232875
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
3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232883
N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232744
1-(furan-2-ylmethyl)-N'-[2-(2-methoxyphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 17232632

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide (CID 17232825) is 2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide is CCOc1ccccc1C(=O)NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1.
What is the InChIKey of 2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
The InChIKey is URSKWKPOQLGAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-2-28-16-8-4-3-7-15(16)19(27)21-20(30)23-22-18(26)13-10-17(25)24(11-13)12-14-6-5-9-29-14/h3-9,13H,2,10-12H2,1H3,(H,22,26)(H2,21,23,27,30).
What are the key properties of 2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide?
2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide has a molecular weight of 430.49 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17232825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).