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

C16H17F3N3O3S+ — CID 9323079

IUPAC1-[[(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
SMILESO=C1C(=O)N(CC(F)(F)F)C(=O)N1C[NH+]1CCc2sccc2[C@@H]1C1CC1
InChIInChI=1S/C16H16F3N3O3S/c17-16(18,19)7-21-13(23)14(24)22(15(21)25)8-20-5-3-11-10(4-6-26-11)12(20)9-1-2-9/h4,6,9,12H,1-3,5,7-8H2/p+1/t12-/m0/s1
InChIKeyWZNJYIWVKNHOSZ-LBPRGKRZSA-O
MW388.39 g/mol
LogP0.95
Rot. Bonds4

About 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

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 (PubChem CID 9323079) has the molecular formula C16H17F3N3O3S+ and a molecular weight of 388.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID9323079
Molecular FormulaC16H17F3N3O3S+
Molecular Weight388.39 g/mol
Exact Mass388.09
IUPAC Name1-[[(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
SMILESO=C1C(=O)N(CC(F)(F)F)C(=O)N1C[NH+]1CCc2sccc2[C@@H]1C1CC1
InChIInChI=1S/C16H16F3N3O3S/c17-16(18,19)7-21-13(23)14(24)22(15(21)25)8-20-5-3-11-10(4-6-26-11)12(20)9-1-2-9/h4,6,9,12H,1-3,5,7-8H2/p+1/t12-/m0/s1
InChIKeyWZNJYIWVKNHOSZ-LBPRGKRZSA-O
XLogP0.95
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 50.95
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-[[(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 with MolForge

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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
1-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 9323004
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
(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
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
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
2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9001922
2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9002279
3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 9322815
7-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9002422
N-(4-acetamidophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002242
2-[[2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 9002933

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(=O)N(CC(F)(F)F)C(=O)N1C[NH+]1CCc2sccc2[C@@H]1C1CC1.
What is the InChIKey of 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?
The InChIKey is WZNJYIWVKNHOSZ-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H16F3N3O3S/c17-16(18,19)7-21-13(23)14(24)22(15(21)25)8-20-5-3-11-10(4-6-26-11)12(20)9-1-2-9/h4,6,9,12H,1-3,5,7-8H2/p+1/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 388.39 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9323079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).