(5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione

C19H22ClN3O3S — CID 9171445

IUPAC(5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCCN(Cc1ccc(Cl)s1)CN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O
InChIInChI=1S/C19H22ClN3O3S/c1-4-22(11-15-8-9-16(20)27-15)12-23-17(24)19(2,21-18(23)25)13-6-5-7-14(10-13)26-3/h5-10H,4,11-12H2,1-3H3,(H,21,25)/t19-/m0/s1
InChIKeyQZEFZWXEOCHCDL-IBGZPJMESA-N
MW407.92 g/mol
LogP3.66
Rot. Bonds7

About (5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione

(5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione (PubChem CID 9171445) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is (5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
PubChem CID9171445
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name(5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCCN(Cc1ccc(Cl)s1)CN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O
InChIInChI=1S/C19H22ClN3O3S/c1-4-22(11-15-8-9-16(20)27-15)12-23-17(24)19(2,21-18(23)25)13-6-5-7-14(10-13)26-3/h5-10H,4,11-12H2,1-3H3,(H,21,25)/t19-/m0/s1
InChIKeyQZEFZWXEOCHCDL-IBGZPJMESA-N
XLogP3.66
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium
CID 9172092
3-[2-(4-chlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 42942253
(5R)-5-(3-methoxyphenyl)-5-methyl-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]imidazolidine-2,4-dione
CID 9318746
(5R)-3-[(2S)-2-hydroxy-2-phenylethyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 31565993
3-[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 86927868
(5R)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 9242313
(5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 9242321
(5R)-5-(3-methoxyphenyl)-5-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione
CID 94081397
(5S)-3-[(2-ethoxyphenyl)methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 8010720
(5R)-5-(3-methoxyphenyl)-5-methyl-3-(naphthalen-1-ylmethyl)imidazolidine-2,4-dione
CID 40620869
(5R)-3-[(2-fluorophenyl)methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 41096881

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione (CID 9171445) is (5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione is CCN(Cc1ccc(Cl)s1)CN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O.
What is the InChIKey of (5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is QZEFZWXEOCHCDL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-4-22(11-15-8-9-16(20)27-15)12-23-17(24)19(2,21-18(23)25)13-6-5-7-14(10-13)26-3/h5-10H,4,11-12H2,1-3H3,(H,21,25)/t19-/m0/s1.
What are the key properties of (5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
(5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 407.92 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 9171445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).