2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide

C19H24N3O4S+ — CID 8833227

IUPAC2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)Nc2sccc2C(N)=O)c1
InChIInChI=1S/C19H23N3O4S/c1-25-12-5-6-16(26-2)14(10-12)15-4-3-8-22(15)11-17(23)21-19-13(18(20)24)7-9-27-19/h5-7,9-10,15H,3-4,8,11H2,1-2H3,(H2,20,24)(H,21,23)/p+1/t15-/m1/s1
InChIKeyXWEFMZOVDNIPSF-OAHLLOKOSA-O
MW390.49 g/mol
LogP1.22
Rot. Bonds7

About 2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide

2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide (PubChem CID 8833227) has the molecular formula C19H24N3O4S+ and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
PubChem CID8833227
Molecular FormulaC19H24N3O4S+
Molecular Weight390.49 g/mol
Exact Mass390.15
IUPAC Name2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)Nc2sccc2C(N)=O)c1
InChIInChI=1S/C19H23N3O4S/c1-25-12-5-6-16(26-2)14(10-12)15-4-3-8-22(15)11-17(23)21-19-13(18(20)24)7-9-27-19/h5-7,9-10,15H,3-4,8,11H2,1-2H3,(H2,20,24)(H,21,23)/p+1/t15-/m1/s1
InChIKeyXWEFMZOVDNIPSF-OAHLLOKOSA-O
XLogP1.22
TPSA95.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8832040
N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832435
4-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8835136
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
CID 8832470
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8832379
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832778
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832033
N-(4-chloro-2-fluorophenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832269
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8831992
N-(butylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8834075
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8833397
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8833850

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide (CID 8833227) is 2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide is COc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)Nc2sccc2C(N)=O)c1.
What is the InChIKey of 2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide?
The InChIKey is XWEFMZOVDNIPSF-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H23N3O4S/c1-25-12-5-6-16(26-2)14(10-12)15-4-3-8-22(15)11-17(23)21-19-13(18(20)24)7-9-27-19/h5-7,9-10,15H,3-4,8,11H2,1-2H3,(H2,20,24)(H,21,23)/p+1/t15-/m1/s1.
What are the key properties of 2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide?
2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 8833227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).