(5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium

C20H23ClN3O3S+ — CID 9172092

IUPAC(5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1ccc(Cl)s1)CN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O
InChIInChI=1S/C20H22ClN3O3S/c1-4-10-23(12-16-8-9-17(21)28-16)13-24-18(25)20(2,22-19(24)26)14-6-5-7-15(11-14)27-3/h4-9,11H,1,10,12-13H2,2-3H3,(H,22,26)/p+1/t20-/m0/s1
InChIKeyQCVHYYVEWPDTPR-FQEVSTJZSA-O
MW420.94 g/mol
LogP2.41
Rot. Bonds8

About (5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium

(5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium (PubChem CID 9172092) has the molecular formula C20H23ClN3O3S+ and a molecular weight of 420.94 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium
PubChem CID9172092
Molecular FormulaC20H23ClN3O3S+
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC Name(5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1ccc(Cl)s1)CN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O
InChIInChI=1S/C20H22ClN3O3S/c1-4-10-23(12-16-8-9-17(21)28-16)13-24-18(25)20(2,22-19(24)26)14-6-5-7-15(11-14)27-3/h4-9,11H,1,10,12-13H2,2-3H3,(H,22,26)/p+1/t20-/m0/s1
InChIKeyQCVHYYVEWPDTPR-FQEVSTJZSA-O
XLogP2.41
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9171444
(5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium
CID 9172087
(5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 9171445
(5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium
CID 9172066
3-[2-(4-chlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 42942253
cyclopropyl-[(4-methoxyphenyl)methyl]-[[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9281572
(5R)-3-[(2S)-2-hydroxy-2-phenylethyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 31565993
cyclopropyl-[(4-fluorophenyl)methyl]-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9285682
(5R)-3-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 31566247
(5R)-5-(3-methoxyphenyl)-5-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione
CID 94081397
[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9317543
3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 47556168

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium (CID 9172092) is (5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium is C=CC[NH+](Cc1ccc(Cl)s1)CN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium?
The InChIKey is QCVHYYVEWPDTPR-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H22ClN3O3S/c1-4-10-23(12-16-8-9-17(21)28-16)13-24-18(25)20(2,22-19(24)26)14-6-5-7-15(11-14)27-3/h4-9,11H,1,10,12-13H2,2-3H3,(H,22,26)/p+1/t20-/m0/s1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium?
(5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium has a molecular weight of 420.94 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium is sourced from PubChem (CID 9172092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).