[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate

C21H20N2O5S — CID 7599119

IUPAC[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])c(C)n1Cc1cccs1
InChIInChI=1S/C21H20N2O5S/c1-14-10-18(15(2)22(14)12-17-7-5-9-29-17)20(24)13-28-21(25)11-16-6-3-4-8-19(16)23(26)27/h3-10H,11-13H2,1-2H3
InChIKeyQITYMFFFZYSFCU-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.09
Rot. Bonds8

About [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 7599119) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID7599119
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])c(C)n1Cc1cccs1
InChIInChI=1S/C21H20N2O5S/c1-14-10-18(15(2)22(14)12-17-7-5-9-29-17)20(24)13-28-21(25)11-16-6-3-4-8-19(16)23(26)27/h3-10H,11-13H2,1-2H3
InChIKeyQITYMFFFZYSFCU-UHFFFAOYSA-N
XLogP4.09
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696110
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-phenylacetate
CID 55372429
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 46817318
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 55376237
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659559
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632962
2-(2-chlorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4851424
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2125935
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 4806379
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011058
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 7716962
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 30292311

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 7599119) is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate is Cc1cc(C(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])c(C)n1Cc1cccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is QITYMFFFZYSFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-14-10-18(15(2)22(14)12-17-7-5-9-29-17)20(24)13-28-21(25)11-16-6-3-4-8-19(16)23(26)27/h3-10H,11-13H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 412.47 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 7599119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).