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

C18H20ClN2OS2+ — CID 8653891

IUPAC(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
SMILESC=CCNC(=S)[C@@H](C(=O)c1ccc(Cl)s1)[n+]1ccc(CCC)cc1
InChIInChI=1S/C18H19ClN2OS2/c1-3-5-13-8-11-21(12-9-13)16(18(23)20-10-4-2)17(22)14-6-7-15(19)24-14/h4,6-9,11-12,16H,2-3,5,10H2,1H3/p+1/t16-/m1/s1
InChIKeyCJVDSUAAYQAMCF-MRXNPFEDSA-O
MW379.96 g/mol
LogP4.17
Rot. Bonds8

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

(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide (PubChem CID 8653891) has the molecular formula C18H20ClN2OS2+ and a molecular weight of 379.96 g/mol. Its IUPAC name is (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide.

Molecular Properties

Compound Name(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
PubChem CID8653891
Molecular FormulaC18H20ClN2OS2+
Molecular Weight379.96 g/mol
Exact Mass379.07
IUPAC Name(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
SMILESC=CCNC(=S)[C@@H](C(=O)c1ccc(Cl)s1)[n+]1ccc(CCC)cc1
InChIInChI=1S/C18H19ClN2OS2/c1-3-5-13-8-11-21(12-9-13)16(18(23)20-10-4-2)17(22)14-6-7-15(19)24-14/h4,6-9,11-12,16H,2-3,5,10H2,1H3/p+1/t16-/m1/s1
InChIKeyCJVDSUAAYQAMCF-MRXNPFEDSA-O
XLogP4.17
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.96
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)propanimidothioate
CID 8653890
(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753818
3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
CID 8653597
(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 23375509
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 135847792
3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanethioamide
CID 7481387
(2S)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653733
(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 23375513
(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide
CID 135761599
3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 8714743
(2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide
CID 8714677

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The IUPAC name of (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide (CID 8653891) is (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide.
What is the SMILES notation for (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The canonical SMILES for (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide is C=CCNC(=S)[C@@H](C(=O)c1ccc(Cl)s1)[n+]1ccc(CCC)cc1.
What is the InChIKey of (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The InChIKey is CJVDSUAAYQAMCF-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H19ClN2OS2/c1-3-5-13-8-11-21(12-9-13)16(18(23)20-10-4-2)17(22)14-6-7-15(19)24-14/h4,6-9,11-12,16H,2-3,5,10H2,1H3/p+1/t16-/m1/s1.
What are the key properties of (2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide has a molecular weight of 379.96 g/mol, XLogP of 4.17, 8 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)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide is sourced from PubChem (CID 8653891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).