(2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide

C17H20ClN2OS2+ — CID 122407082

IUPAC(2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
SMILESCCCc1cc[n+]([C@H](C(=O)c2ccc(Cl)s2)C(=S)NCC)cc1
InChIInChI=1S/C17H19ClN2OS2/c1-3-5-12-8-10-20(11-9-12)15(17(22)19-4-2)16(21)13-6-7-14(18)23-13/h6-11,15H,3-5H2,1-2H3/p+1/t15-/m1/s1
InChIKeyUOUWMBHRSQHTCB-OAHLLOKOSA-O
MW367.95 g/mol
LogP4.00
Rot. Bonds7

About (2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide

(2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide (PubChem CID 122407082) has the molecular formula C17H20ClN2OS2+ and a molecular weight of 367.95 g/mol. Its IUPAC name is (2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide.

Molecular Properties

Compound Name(2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
PubChem CID122407082
Molecular FormulaC17H20ClN2OS2+
Molecular Weight367.95 g/mol
Exact Mass367.07
IUPAC Name(2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
SMILESCCCc1cc[n+]([C@H](C(=O)c2ccc(Cl)s2)C(=S)NCC)cc1
InChIInChI=1S/C17H19ClN2OS2/c1-3-5-12-8-10-20(11-9-12)15(17(22)19-4-2)16(21)13-6-7-14(18)23-13/h6-11,15H,3-5H2,1-2H3/p+1/t15-/m1/s1
InChIKeyUOUWMBHRSQHTCB-OAHLLOKOSA-O
XLogP4.00
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.95
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653891
3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
CID 8653597
(2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753792
(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 23375509
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8653890
(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753818
5-chloro-N-[2-(4-fluorophenyl)ethyl]thiophene-2-carboxamide
CID 9392714
2-[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]sulfanyl-N-propylacetamide
CID 114234090
N-benzyl-3-(5-chlorothiophen-2-yl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7938559
2-chloro-1-(5-chlorothiophen-2-yl)propan-1-one
CID 18409467
3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanimidothioate
CID 8653606
4-(5-chlorothiophen-2-yl)-N-[2-(4-fluorophenyl)ethyl]-4-oxobutanamide
CID 18104965

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The IUPAC name of (2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide (CID 122407082) is (2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide.
What is the SMILES notation for (2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The canonical SMILES for (2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide is CCCc1cc[n+]([C@H](C(=O)c2ccc(Cl)s2)C(=S)NCC)cc1.
What is the InChIKey of (2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The InChIKey is UOUWMBHRSQHTCB-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H19ClN2OS2/c1-3-5-12-8-10-20(11-9-12)15(17(22)19-4-2)16(21)13-6-7-14(18)23-13/h6-11,15H,3-5H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of (2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
(2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide has a molecular weight of 367.95 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide is sourced from PubChem (CID 122407082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).