[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate

C21H22N2O3S — CID 8508587

IUPAC[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCc1ccccc1NC(=O)COC(=O)c1cc(C)n(Cc2cccs2)c1C
InChIInChI=1S/C21H22N2O3S/c1-14-7-4-5-9-19(14)22-20(24)13-26-21(25)18-11-15(2)23(16(18)3)12-17-8-6-10-27-17/h4-11H,12-13H2,1-3H3,(H,22,24)
InChIKeyAJQMSRMWRKFENN-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.32
Rot. Bonds6

About [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate

[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (PubChem CID 8508587) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
PubChem CID8508587
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCc1ccccc1NC(=O)COC(=O)c1cc(C)n(Cc2cccs2)c1C
InChIInChI=1S/C21H22N2O3S/c1-14-7-4-5-9-19(14)22-20(24)13-26-21(25)18-11-15(2)23(16(18)3)12-17-8-6-10-27-17/h4-11H,12-13H2,1-3H3,(H,22,24)
InChIKeyAJQMSRMWRKFENN-UHFFFAOYSA-N
XLogP4.32
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508682
[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508755
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8835288
[2-(cyclopentylamino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508652
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 30791814
[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 18225189
(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 55378821
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 30292311
N-[2-(ethoxymethyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 86822596
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696110
N'-benzoyl-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide
CID 78806087
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659559

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (CID 8508587) is [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is Cc1ccccc1NC(=O)COC(=O)c1cc(C)n(Cc2cccs2)c1C.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is AJQMSRMWRKFENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14-7-4-5-9-19(14)22-20(24)13-26-21(25)18-11-15(2)23(16(18)3)12-17-8-6-10-27-17/h4-11H,12-13H2,1-3H3,(H,22,24).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 8508587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).