(5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione

C22H26N3O3S+ — CID 11939141

IUPAC(5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCOc1cccc([C@]2(C)NC(=O)N(C[NH+]3CCc4sccc4[C@@H]3C3CC3)C2=O)c1
InChIInChI=1S/C22H25N3O3S/c1-22(15-4-3-5-16(12-15)28-2)20(26)25(21(27)23-22)13-24-10-8-18-17(9-11-29-18)19(24)14-6-7-14/h3-5,9,11-12,14,19H,6-8,10,13H2,1-2H3,(H,23,27)/p+1/t19-,22-/m0/s1
InChIKeyQDNXEFHOQNTQSI-UGKGYDQZSA-O
MW412.54 g/mol
LogP2.07
Rot. Bonds5

About (5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione

(5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione (PubChem CID 11939141) has the molecular formula C22H26N3O3S+ and a molecular weight of 412.54 g/mol. Its IUPAC name is (5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
PubChem CID11939141
Molecular FormulaC22H26N3O3S+
Molecular Weight412.54 g/mol
Exact Mass412.17
IUPAC Name(5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCOc1cccc([C@]2(C)NC(=O)N(C[NH+]3CCc4sccc4[C@@H]3C3CC3)C2=O)c1
InChIInChI=1S/C22H25N3O3S/c1-22(15-4-3-5-16(12-15)28-2)20(26)25(21(27)23-22)13-24-10-8-18-17(9-11-29-18)19(24)14-6-7-14/h3-5,9,11-12,14,19H,6-8,10,13H2,1-2H3,(H,23,27)/p+1/t19-,22-/m0/s1
InChIKeyQDNXEFHOQNTQSI-UGKGYDQZSA-O
XLogP2.07
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9322799
(5R)-3-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 9320591
(5R)-5-(3-methoxyphenyl)-5-methyl-3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione
CID 9171083
(5S)-5-(3-methoxyphenyl)-5-methyl-3-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione
CID 9171085
(5S)-5-(3-methoxyphenyl)-5-methyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4-dione
CID 9280265
cyclopropyl-[(4-methoxyphenyl)methyl]-[[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9281572
(5R)-5-(3-methoxyphenyl)-5-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione
CID 94081397
(5R)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 11925198
(5S)-3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 11925196
(5R)-5-(3-methoxyphenyl)-5-methyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
CID 11925371
cyclopropyl-[(4-fluorophenyl)methyl]-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9285682
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 (5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione (CID 11939141) is (5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione is COc1cccc([C@]2(C)NC(=O)N(C[NH+]3CCc4sccc4[C@@H]3C3CC3)C2=O)c1.
What is the InChIKey of (5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is QDNXEFHOQNTQSI-UGKGYDQZSA-O. The full InChI is InChI=1S/C22H25N3O3S/c1-22(15-4-3-5-16(12-15)28-2)20(26)25(21(27)23-22)13-24-10-8-18-17(9-11-29-18)19(24)14-6-7-14/h3-5,9,11-12,14,19H,6-8,10,13H2,1-2H3,(H,23,27)/p+1/t19-,22-/m0/s1.
What are the key properties of (5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione?
(5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 412.54 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 11939141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).