5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride

C16H16ClN3O3S — CID 171151517

IUPAC5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride
SMILESO=C1NC(=O)C(CCc2cc[nH+]cc2)(Cc2cccs2)C(=O)N1.[Cl-]
InChIInChI=1S/C16H15N3O3S.ClH/c20-13-16(10-12-2-1-9-23-12,14(21)19-15(22)18-13)6-3-11-4-7-17-8-5-11;/h1-2,4-5,7-9H,3,6,10H2,(H2,18,19,20,21,22);1H
InChIKeyFOFFKEOFGNFWIK-UHFFFAOYSA-N
MW365.84 g/mol
LogP-1.91
Rot. Bonds5

About 5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride

5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride (PubChem CID 171151517) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is 5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride.

Molecular Properties

Compound Name5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride
PubChem CID171151517
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Name5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride
SMILESO=C1NC(=O)C(CCc2cc[nH+]cc2)(Cc2cccs2)C(=O)N1.[Cl-]
InChIInChI=1S/C16H15N3O3S.ClH/c20-13-16(10-12-2-1-9-23-12,14(21)19-15(22)18-13)6-3-11-4-7-17-8-5-11;/h1-2,4-5,7-9H,3,6,10H2,(H2,18,19,20,21,22);1H
InChIKeyFOFFKEOFGNFWIK-UHFFFAOYSA-N
XLogP-1.91
TPSA89.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 5-1.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[(4-ethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
CID 3148850
2-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 17474057
5,5-diethyl-1-(2-thiophen-2-ylethyl)-1,3-diazinane-2,4,6-trione
CID 115945934
5-(thiophen-2-ylmethyl)-1,3,5-triazinan-2-one
CID 23830026
3,4-dimethyl-4-(thiophen-2-ylmethyl)pyrrolidin-2-one
CID 164646289
(3R)-3-phenylsulfanyl-3-(thiophen-2-ylmethyl)-1H-indol-2-one
CID 139040231
CID 59269201
CID 59269201
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530
(4R)-2-amino-4-thiophen-2-yl-4-(thiophen-2-ylmethyl)-1H-imidazol-5-one
CID 95656033
6,6-dimethyl-1-(2-thiophen-2-ylethyl)piperazine-2,5-dione
CID 64880870
4-phenyl-1-thiophen-2-ylbutan-2-one
CID 61054077
6-thiophen-2-ylhexanamide
CID 137320292

Frequently Asked Questions

What is the IUPAC name of 5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride?
The IUPAC name of 5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride (CID 171151517) is 5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride.
What is the SMILES notation for 5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride?
The canonical SMILES for 5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride is O=C1NC(=O)C(CCc2cc[nH+]cc2)(Cc2cccs2)C(=O)N1.[Cl-].
What is the InChIKey of 5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride?
The InChIKey is FOFFKEOFGNFWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S.ClH/c20-13-16(10-12-2-1-9-23-12,14(21)19-15(22)18-13)6-3-11-4-7-17-8-5-11;/h1-2,4-5,7-9H,3,6,10H2,(H2,18,19,20,21,22);1H.
What are the key properties of 5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride?
5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride has a molecular weight of 365.84 g/mol, XLogP of -1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyridin-1-ium-4-ylethyl)-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione chloride is sourced from PubChem (CID 171151517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).