methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate

C18H22N2O3S — CID 9446221

IUPACmethyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2CCC[C@H]2c2cccs2)c1C
InChIInChI=1S/C18H22N2O3S/c1-11-16(18(22)23-3)12(2)19-17(11)14(21)10-20-8-4-6-13(20)15-7-5-9-24-15/h5,7,9,13,19H,4,6,8,10H2,1-3H3/t13-/m0/s1
InChIKeyLXBNGFBOSSKBAJ-ZDUSSCGKSA-N
MW346.45 g/mol
LogP3.50
Rot. Bonds5

About methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 9446221) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID9446221
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namemethyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2CCC[C@H]2c2cccs2)c1C
InChIInChI=1S/C18H22N2O3S/c1-11-16(18(22)23-3)12(2)19-17(11)14(21)10-20-8-4-6-13(20)15-7-5-9-24-15/h5,7,9,13,19H,4,6,8,10H2,1-3H3/t13-/m0/s1
InChIKeyLXBNGFBOSSKBAJ-ZDUSSCGKSA-N
XLogP3.50
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 2,4-dimethyl-5-[2-(2-phenylpyrrolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 18137779
methyl 2,4-dimethyl-5-[2-[(2S)-2-phenylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 41456256
methyl 5-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 11931410
methyl 2,4-dimethyl-5-[2-(2-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 46800966
methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate
CID 94488312
methyl 5-[2-[(2R)-2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 33370117
methyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 16595197
methyl 5-methyl-4-oxo-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8586182
ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 9445883
N-(4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446431
N-(2,6-dimethylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446407
N-(2,3-dimethylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446369

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate (CID 9446221) is methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN2CCC[C@H]2c2cccs2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is LXBNGFBOSSKBAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-11-16(18(22)23-3)12(2)19-17(11)14(21)10-20-8-4-6-13(20)15-7-5-9-24-15/h5,7,9,13,19H,4,6,8,10H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9446221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).