3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide

C15H16ClN2O2S2+ — CID 8653597

IUPAC3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
SMILESCCNC(=S)C(C(=O)c1ccc(Cl)s1)[n+]1cccc(CO)c1
InChIInChI=1S/C15H15ClN2O2S2/c1-2-17-15(21)13(14(20)11-5-6-12(16)22-11)18-7-3-4-10(8-18)9-19/h3-8,13,19H,2,9H2,1H3/p+1
InChIKeyQAKNREPFCCPLFL-UHFFFAOYSA-O
MW355.89 g/mol
LogP2.54
Rot. Bonds6

About 3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide

3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide (PubChem CID 8653597) has the molecular formula C15H16ClN2O2S2+ and a molecular weight of 355.89 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
PubChem CID8653597
Molecular FormulaC15H16ClN2O2S2+
Molecular Weight355.89 g/mol
Exact Mass355.03
IUPAC Name3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
SMILESCCNC(=S)C(C(=O)c1ccc(Cl)s1)[n+]1cccc(CO)c1
InChIInChI=1S/C15H15ClN2O2S2/c1-2-17-15(21)13(14(20)11-5-6-12(16)22-11)18-7-3-4-10(8-18)9-19/h3-8,13,19H,2,9H2,1H3/p+1
InChIKeyQAKNREPFCCPLFL-UHFFFAOYSA-O
XLogP2.54
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 122407082
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653891
3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide
CID 8653578
(2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
CID 8715297
N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7938559
1-(5-chlorothiophen-2-yl)-3-(3,4-dimethylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
CID 3663649
3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate
CID 8653606
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8653890
(2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7959879
(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 41250495
2-chloro-1-(5-chlorothiophen-2-yl)propan-1-one
CID 18409467
2-[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]sulfanyl-N-propylacetamide
CID 114234090

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide (CID 8653597) is 3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide is CCNC(=S)C(C(=O)c1ccc(Cl)s1)[n+]1cccc(CO)c1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide?
The InChIKey is QAKNREPFCCPLFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15ClN2O2S2/c1-2-17-15(21)13(14(20)11-5-6-12(16)22-11)18-7-3-4-10(8-18)9-19/h3-8,13,19H,2,9H2,1H3/p+1.
What are the key properties of 3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide?
3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide has a molecular weight of 355.89 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide is sourced from PubChem (CID 8653597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).