2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide

C21H23ClN4O3S — CID 55411654

IUPAC2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
SMILESC=CCN(CC(=O)NN1C(=O)NC(CC)(c2ccccc2)C1=O)Cc1ccc(Cl)s1
InChIInChI=1S/C21H23ClN4O3S/c1-3-12-25(13-16-10-11-17(22)30-16)14-18(27)24-26-19(28)21(4-2,23-20(26)29)15-8-6-5-7-9-15/h3,5-11H,1,4,12-14H2,2H3,(H,23,29)(H,24,27)
InChIKeyKWYDGEXAQMPJDM-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.28
Rot. Bonds9

About 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide

2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide (PubChem CID 55411654) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
PubChem CID55411654
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
SMILESC=CCN(CC(=O)NN1C(=O)NC(CC)(c2ccccc2)C1=O)Cc1ccc(Cl)s1
InChIInChI=1S/C21H23ClN4O3S/c1-3-12-25(13-16-10-11-17(22)30-16)14-18(27)24-26-19(28)21(4-2,23-20(26)29)15-8-6-5-7-9-15/h3,5-11H,1,4,12-14H2,2H3,(H,23,29)(H,24,27)
InChIKeyKWYDGEXAQMPJDM-UHFFFAOYSA-N
XLogP3.28
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 46650156
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 9298310
N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-phenylpropanamide
CID 9293628
N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-thiophen-2-ylacetamide
CID 9293561
N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 8791201
(5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium
CID 9172087
2-[2-cyanopropyl(ethyl)amino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 55987255
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-prop-2-enylacetamide
CID 78621928
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-propan-2-ylphenyl)acetamide
CID 9298290
[2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8922679
N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 43013055
2-(azocan-1-yl)-N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 25435064

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide (CID 55411654) is 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide is C=CCN(CC(=O)NN1C(=O)NC(CC)(c2ccccc2)C1=O)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide?
The InChIKey is KWYDGEXAQMPJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-3-12-25(13-16-10-11-17(22)30-16)14-18(27)24-26-19(28)21(4-2,23-20(26)29)15-8-6-5-7-9-15/h3,5-11H,1,4,12-14H2,2H3,(H,23,29)(H,24,27).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide?
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide has a molecular weight of 446.96 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide is sourced from PubChem (CID 55411654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).