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

C14H18N3O3S+ — CID 9321550

IUPAC1-ethyl-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(C[NH+]2CCc3sccc3[C@@H]2C)C1=O
InChIInChI=1S/C14H17N3O3S/c1-3-16-12(18)13(19)17(14(16)20)8-15-6-4-11-10(9(15)2)5-7-21-11/h5,7,9H,3-4,6,8H2,1-2H3/p+1/t9-/m0/s1
InChIKeyQNINKJQHFICBAR-VIFPVBQESA-O
MW308.38 g/mol
LogP0.02
Rot. Bonds3

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

1-ethyl-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 9321550) has the molecular formula C14H18N3O3S+ and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-ethyl-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-ethyl-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
PubChem CID9321550
Molecular FormulaC14H18N3O3S+
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Name1-ethyl-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(C[NH+]2CCc3sccc3[C@@H]2C)C1=O
InChIInChI=1S/C14H17N3O3S/c1-3-16-12(18)13(19)17(14(16)20)8-15-6-4-11-10(9(15)2)5-7-21-11/h5,7,9H,3-4,6,8H2,1-2H3/p+1/t9-/m0/s1
InChIKeyQNINKJQHFICBAR-VIFPVBQESA-O
XLogP0.02
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-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-ethyl-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione (CID 9321550) is 1-ethyl-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-ethyl-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-ethyl-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione is CCN1C(=O)C(=O)N(C[NH+]2CCc3sccc3[C@@H]2C)C1=O.
What is the InChIKey of 1-ethyl-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 QNINKJQHFICBAR-VIFPVBQESA-O. The full InChI is InChI=1S/C14H17N3O3S/c1-3-16-12(18)13(19)17(14(16)20)8-15-6-4-11-10(9(15)2)5-7-21-11/h5,7,9H,3-4,6,8H2,1-2H3/p+1/t9-/m0/s1.
What are the key properties of 1-ethyl-3-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazolidine-2,4,5-trione?
1-ethyl-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 308.38 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-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 9321550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).