(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide

C20H21N2O2S2+ — CID 135761599

IUPAC(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide
SMILESCCCc1cc[n+]([C@@H](C(=O)c2cccs2)C(=S)NCc2ccco2)cc1
InChIInChI=1S/C20H20N2O2S2/c1-2-5-15-8-10-22(11-9-15)18(19(23)17-7-4-13-26-17)20(25)21-14-16-6-3-12-24-16/h3-4,6-13,18H,2,5,14H2,1H3/p+1/t18-/m0/s1
InChIKeyNRRQSESVHHTFJL-SFHVURJKSA-O
MW385.53 g/mol
LogP4.12
Rot. Bonds8

About (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide

(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide (PubChem CID 135761599) has the molecular formula C20H21N2O2S2+ and a molecular weight of 385.53 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide.

Molecular Properties

Compound Name(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide
PubChem CID135761599
Molecular FormulaC20H21N2O2S2+
Molecular Weight385.53 g/mol
Exact Mass385.10
IUPAC Name(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide
SMILESCCCc1cc[n+]([C@@H](C(=O)c2cccs2)C(=S)NCc2ccco2)cc1
InChIInChI=1S/C20H20N2O2S2/c1-2-5-15-8-10-22(11-9-15)18(19(23)17-7-4-13-26-17)20(25)21-14-16-6-3-12-24-16/h3-4,6-13,18H,2,5,14H2,1H3/p+1/t18-/m0/s1
InChIKeyNRRQSESVHHTFJL-SFHVURJKSA-O
XLogP4.12
TPSA46.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
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

(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate
CID 135761598
(2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide
CID 8861308
(2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 40578206
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 654796
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 135847792
(2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 135714660
N-(furan-2-ylmethyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 18108046
2-bromo-N-(furan-2-ylmethyl)butanamide
CID 25219706
1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(furan-2-ylmethyl)thiourea
CID 9096380
3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 8714743
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2576955
N-[2-[4-(furan-2-yl)butan-2-ylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 18162547

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide?
The IUPAC name of (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide (CID 135761599) is (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide.
What is the SMILES notation for (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide?
The canonical SMILES for (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide is CCCc1cc[n+]([C@@H](C(=O)c2cccs2)C(=S)NCc2ccco2)cc1.
What is the InChIKey of (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide?
The InChIKey is NRRQSESVHHTFJL-SFHVURJKSA-O. The full InChI is InChI=1S/C20H20N2O2S2/c1-2-5-15-8-10-22(11-9-15)18(19(23)17-7-4-13-26-17)20(25)21-14-16-6-3-12-24-16/h3-4,6-13,18H,2,5,14H2,1H3/p+1/t18-/m0/s1.
What are the key properties of (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide?
(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide has a molecular weight of 385.53 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide is sourced from PubChem (CID 135761599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).