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

C13H16N3O3S+ — CID 9321667

IUPAC1-methyl-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
SMILESC[C@H]1c2ccsc2CC[NH+]1CN1C(=O)C(=O)N(C)C1=O
InChIInChI=1S/C13H15N3O3S/c1-8-9-4-6-20-10(9)3-5-15(8)7-16-12(18)11(17)14(2)13(16)19/h4,6,8H,3,5,7H2,1-2H3/p+1/t8-/m0/s1
InChIKeyRQUVYXIFBHPVOY-QMMMGPOBSA-O
MW294.36 g/mol
LogP-0.37
Rot. Bonds2

About 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

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 (PubChem CID 9321667) has the molecular formula C13H16N3O3S+ and a molecular weight of 294.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-methyl-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
PubChem CID9321667
Molecular FormulaC13H16N3O3S+
Molecular Weight294.36 g/mol
Exact Mass294.09
IUPAC Name1-methyl-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
SMILESC[C@H]1c2ccsc2CC[NH+]1CN1C(=O)C(=O)N(C)C1=O
InChIInChI=1S/C13H15N3O3S/c1-8-9-4-6-20-10(9)3-5-15(8)7-16-12(18)11(17)14(2)13(16)19/h4,6,8H,3,5,7H2,1-2H3/p+1/t8-/m0/s1
InChIKeyRQUVYXIFBHPVOY-QMMMGPOBSA-O
XLogP-0.37
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-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-propan-2-yl-3-[[(4R)-4-thiophen-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
CID 9325254
1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione
CID 9320406
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
N,N-dimethyl-1-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-6-oxopyridine-3-sulfonamide
CID 9321678
5-cyclopropyl-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 9321252
1-[[(4R)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-fluoroindole-2,3-dione
CID 9320618
4-methyl-5-(2-methylphenyl)-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 9321604
3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9320644
1-ethyl-3-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]imidazolidine-2,4,5-trione
CID 9321548

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1c2ccsc2CC[NH+]1CN1C(=O)C(=O)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is RQUVYXIFBHPVOY-QMMMGPOBSA-O. The full InChI is InChI=1S/C13H15N3O3S/c1-8-9-4-6-20-10(9)3-5-15(8)7-16-12(18)11(17)14(2)13(16)19/h4,6,8H,3,5,7H2,1-2H3/p+1/t8-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 294.36 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9321667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).