(5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium

C20H23ClN3O2S+ — CID 9172087

IUPAC(5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1ccc(Cl)s1)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O
InChIInChI=1S/C20H22ClN3O2S/c1-3-12-23(13-16-10-11-17(21)27-16)14-24-18(25)20(4-2,22-19(24)26)15-8-6-5-7-9-15/h3,5-11H,1,4,12-14H2,2H3,(H,22,26)/p+1/t20-/m1/s1
InChIKeyBYEWNVRHIBFRCM-HXUWFJFHSA-O
MW404.94 g/mol
LogP2.79
Rot. Bonds8

About (5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium

(5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium (PubChem CID 9172087) has the molecular formula C20H23ClN3O2S+ and a molecular weight of 404.94 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium
PubChem CID9172087
Molecular FormulaC20H23ClN3O2S+
Molecular Weight404.94 g/mol
Exact Mass404.12
IUPAC Name(5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1ccc(Cl)s1)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O
InChIInChI=1S/C20H22ClN3O2S/c1-3-12-23(13-16-10-11-17(21)27-16)14-24-18(25)20(4-2,22-19(24)26)15-8-6-5-7-9-15/h3,5-11H,1,4,12-14H2,2H3,(H,22,26)/p+1/t20-/m1/s1
InChIKeyBYEWNVRHIBFRCM-HXUWFJFHSA-O
XLogP2.79
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium
CID 9172066
(5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium
CID 9172092
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 55411654
(5-chlorothiophen-2-yl)methyl-ethyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9171444
5-ethyl-5-phenyl-3-(trimethylsilylmethyl)imidazolidine-2,4-dione
CID 56529154
(5R)-5-(4-chlorophenyl)-5-ethyl-3-prop-2-enylimidazolidine-2,4-dione
CID 97026004
N-[(5-chlorothiophen-2-yl)methyl]-2-(2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl)-N-methylacetamide
CID 17431429
(5S)-3-[(3,4-dichlorophenyl)methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 7242730
(5-chloro-2-methoxyphenyl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-methylazanium
CID 9332428
2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-phenyl-N-prop-2-enylacetamide
CID 51215251
5-ethyl-5-phenyl-3-(3-phenylprop-2-enyl)imidazolidine-2,4-dione
CID 71954685
3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 42911323

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium (CID 9172087) is (5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium is C=CC[NH+](Cc1ccc(Cl)s1)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium?
The InChIKey is BYEWNVRHIBFRCM-HXUWFJFHSA-O. The full InChI is InChI=1S/C20H22ClN3O2S/c1-3-12-23(13-16-10-11-17(21)27-16)14-24-18(25)20(4-2,22-19(24)26)15-8-6-5-7-9-15/h3,5-11H,1,4,12-14H2,2H3,(H,22,26)/p+1/t20-/m1/s1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium?
(5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium has a molecular weight of 404.94 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium is sourced from PubChem (CID 9172087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).