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

C22H22N2O4S — CID 8508755

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1cc(C)n(Cc2cccs2)c1C
InChIInChI=1S/C22H22N2O4S/c1-14-11-19(15(2)24(14)12-17-7-6-10-29-17)22(27)28-13-21(26)23-20-9-5-4-8-18(20)16(3)25/h4-11H,12-13H2,1-3H3,(H,23,26)
InChIKeyHJXPSJFOFJFMQH-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.21
Rot. Bonds7

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

[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (PubChem CID 8508755) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
PubChem CID8508755
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1cc(C)n(Cc2cccs2)c1C
InChIInChI=1S/C22H22N2O4S/c1-14-11-19(15(2)24(14)12-17-7-6-10-29-17)22(27)28-13-21(26)23-20-9-5-4-8-18(20)16(3)25/h4-11H,12-13H2,1-3H3,(H,23,26)
InChIKeyHJXPSJFOFJFMQH-UHFFFAOYSA-N
XLogP4.21
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508587
[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-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 27112183
[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
N-[2-(ethoxymethyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 86822596
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 30292311
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] 4-methylbenzoate
CID 7696110

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (CID 8508755) is [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is CC(=O)c1ccccc1NC(=O)COC(=O)c1cc(C)n(Cc2cccs2)c1C.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is HJXPSJFOFJFMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-11-19(15(2)24(14)12-17-7-6-10-29-17)22(27)28-13-21(26)23-20-9-5-4-8-18(20)16(3)25/h4-11H,12-13H2,1-3H3,(H,23,26).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 8508755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).