1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione

C19H20N3O4S+ — CID 9321727

IUPAC1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
SMILESCOc1ccc(N2C(=O)C(=O)N(C[NH+]3CCc4sccc4[C@@H]3C)C2=O)cc1
InChIInChI=1S/C19H19N3O4S/c1-12-15-8-10-27-16(15)7-9-20(12)11-21-17(23)18(24)22(19(21)25)13-3-5-14(26-2)6-4-13/h3-6,8,10,12H,7,9,11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyGHONRPGUSBAJHK-LBPRGKRZSA-O
MW386.45 g/mol
LogP1.21
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione

1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione (PubChem CID 9321727) has the molecular formula C19H20N3O4S+ and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
PubChem CID9321727
Molecular FormulaC19H20N3O4S+
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
SMILESCOc1ccc(N2C(=O)C(=O)N(C[NH+]3CCc4sccc4[C@@H]3C)C2=O)cc1
InChIInChI=1S/C19H19N3O4S/c1-12-15-8-10-27-16(15)7-9-20(12)11-21-17(23)18(24)22(19(21)25)13-3-5-14(26-2)6-4-13/h3-6,8,10,12H,7,9,11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyGHONRPGUSBAJHK-LBPRGKRZSA-O
XLogP1.21
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione with MolForge

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Related Compounds

1-methyl-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
CID 9321667
methyl 1-[[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 9236291
5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione
CID 9321446
1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 9324892
8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9321197
1-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 9193558
1-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
CID 9323079
2-[3-(4-methoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 8597411
1-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 7888512
1-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazole-2-thione
CID 9321045
1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione
CID 9320406
N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999717

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione (CID 9321727) is 1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione is COc1ccc(N2C(=O)C(=O)N(C[NH+]3CCc4sccc4[C@@H]3C)C2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione?
The InChIKey is GHONRPGUSBAJHK-LBPRGKRZSA-O. The full InChI is InChI=1S/C19H19N3O4S/c1-12-15-8-10-27-16(15)7-9-20(12)11-21-17(23)18(24)22(19(21)25)13-3-5-14(26-2)6-4-13/h3-6,8,10,12H,7,9,11H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione?
1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione has a molecular weight of 386.45 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 9321727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).