ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate

C20H25N3O4S — CID 99784819

IUPACethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(c3cccs3)C(=O)C2)c1C
InChIInChI=1S/C20H25N3O4S/c1-5-27-20(26)17-12(2)18(21-13(17)3)19(25)14(4)22-8-9-23(15(24)11-22)16-7-6-10-28-16/h6-7,10,14,21H,5,8-9,11H2,1-4H3/t14-/m0/s1
InChIKeyHXACDWNZHHWOGS-AWEZNQCLSA-N
MW403.50 g/mol
LogP2.79
Rot. Bonds6

About ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 99784819) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
PubChem CID99784819
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nameethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(c3cccs3)C(=O)C2)c1C
InChIInChI=1S/C20H25N3O4S/c1-5-27-20(26)17-12(2)18(21-13(17)3)19(25)14(4)22-8-9-23(15(24)11-22)16-7-6-10-28-16/h6-7,10,14,21H,5,8-9,11H2,1-4H3/t14-/m0/s1
InChIKeyHXACDWNZHHWOGS-AWEZNQCLSA-N
XLogP2.79
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42911796
ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 18136609
ethyl 2,4-dimethyl-5-[(2S)-2-(5-thiophen-2-yltetrazol-2-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 9401934
ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25437052
ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 43065815
4-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-thiophen-2-ylpiperazin-2-one
CID 86795610
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 8834885
benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium
CID 7971126
methyl 5-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8893693
3-[1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539255
methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 31127743

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate (CID 99784819) is ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(c3cccs3)C(=O)C2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is HXACDWNZHHWOGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-5-27-20(26)17-12(2)18(21-13(17)3)19(25)14(4)22-8-9-23(15(24)11-22)16-7-6-10-28-16/h6-7,10,14,21H,5,8-9,11H2,1-4H3/t14-/m0/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 99784819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).