(E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

C20H19N5O6S — CID 17232886

IUPAC(E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C20H19N5O6S/c26-17(7-6-13-3-1-4-15(9-13)25(29)30)21-20(32)23-22-19(28)14-10-18(27)24(11-14)12-16-5-2-8-31-16/h1-9,14H,10-12H2,(H,22,28)(H2,21,23,26,32)/b7-6+
InChIKeyBEZSRVPEWGEQFQ-VOTSOKGWSA-N
MW457.47 g/mol
LogP1.27
Rot. Bonds6

About (E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 17232886) has the molecular formula C20H19N5O6S and a molecular weight of 457.47 g/mol. Its IUPAC name is (E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID17232886
Molecular FormulaC20H19N5O6S
Molecular Weight457.47 g/mol
Exact Mass457.11
IUPAC Name(E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C20H19N5O6S/c26-17(7-6-13-3-1-4-15(9-13)25(29)30)21-20(32)23-22-19(28)14-10-18(27)24(11-14)12-16-5-2-8-31-16/h1-9,14H,10-12H2,(H,22,28)(H2,21,23,26,32)/b7-6+
InChIKeyBEZSRVPEWGEQFQ-VOTSOKGWSA-N
XLogP1.27
TPSA146.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]acetamide
CID 17232816
1-(furan-2-ylmethyl)-5-oxo-N'-[(E)-3-phenylprop-2-enoyl]pyrrolidine-3-carbohydrazide
CID 17232588
(E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176422
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
1-(furan-2-ylmethyl)-N'-[(E)-3-(4-methylphenyl)prop-2-enoyl]-5-oxopyrrolidine-3-carbohydrazide
CID 17232652
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide
CID 43877465
1-(furan-2-ylmethyl)-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 17232967
3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232883
[(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 8955315
2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232825
N-(3-acetamidophenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 51149894

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 17232886) is (E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1.
What is the InChIKey of (E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is BEZSRVPEWGEQFQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H19N5O6S/c26-17(7-6-13-3-1-4-15(9-13)25(29)30)21-20(32)23-22-19(28)14-10-18(27)24(11-14)12-16-5-2-8-31-16/h1-9,14H,10-12H2,(H,22,28)(H2,21,23,26,32)/b7-6+.
What are the key properties of (E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 457.47 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17232886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).