3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide

C20H27N2O4S+ — CID 8799365

IUPAC3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide
SMILESCOc1cc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)cc(OC)c1OC
InChIInChI=1S/C20H26N2O4S/c1-24-16-11-14(12-17(25-2)19(16)26-3)20(23)21-13-15(18-7-6-10-27-18)22-8-4-5-9-22/h6-7,10-12,15H,4-5,8-9,13H2,1-3H3,(H,21,23)/p+1/t15-/m0/s1
InChIKeyUVJISYHBNXUNMV-HNNXBMFYSA-O
MW391.51 g/mol
LogP1.92
Rot. Bonds8

About 3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide

3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide (PubChem CID 8799365) has the molecular formula C20H27N2O4S+ and a molecular weight of 391.51 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide
PubChem CID8799365
Molecular FormulaC20H27N2O4S+
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide
SMILESCOc1cc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)cc(OC)c1OC
InChIInChI=1S/C20H26N2O4S/c1-24-16-11-14(12-17(25-2)19(16)26-3)20(23)21-13-15(18-7-6-10-27-18)22-8-4-5-9-22/h6-7,10-12,15H,4-5,8-9,13H2,1-3H3,(H,21,23)/p+1/t15-/m0/s1
InChIKeyUVJISYHBNXUNMV-HNNXBMFYSA-O
XLogP1.92
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4,5-trimethoxy-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17014085
3-(dimethylsulfamoyl)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide
CID 8799362
3,4,5-trimethoxy-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]benzamide
CID 9094127
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3,4,5-trimethoxybenzamide
CID 122264715
3-(diethylsulfamoyl)-N-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]benzamide
CID 2309067
N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55394738
3,4,5-trimethoxy-N-(2-piperidin-1-ylpropyl)benzamide
CID 112502315
N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 8799388
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3,4,5-trimethoxybenzamide
CID 90499845
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3,5-dimethoxybenzamide
CID 9404067
N-[(1R,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3,4,5-trimethoxybenzamide
CID 51631158
3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 7972668

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide (CID 8799365) is 3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide is COc1cc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide?
The InChIKey is UVJISYHBNXUNMV-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H26N2O4S/c1-24-16-11-14(12-17(25-2)19(16)26-3)20(23)21-13-15(18-7-6-10-27-18)22-8-4-5-9-22/h6-7,10-12,15H,4-5,8-9,13H2,1-3H3,(H,21,23)/p+1/t15-/m0/s1.
What are the key properties of 3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide?
3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide has a molecular weight of 391.51 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]benzamide is sourced from PubChem (CID 8799365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).