methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C22H26N2O4S — CID 55615291

IUPACmethyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2ccccc2SC2CCCC2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C22H26N2O4S/c1-13-20(22(27)28-3)17(24-21(13)14(2)25)12-19(26)23-16-10-6-7-11-18(16)29-15-8-4-5-9-15/h6-7,10-11,15,24H,4-5,8-9,12H2,1-3H3,(H,23,26)
InChIKeyKPGMTAUEIAERFS-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.53
Rot. Bonds7

About methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 55615291) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID55615291
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Namemethyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2ccccc2SC2CCCC2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C22H26N2O4S/c1-13-20(22(27)28-3)17(24-21(13)14(2)25)12-19(26)23-16-10-6-7-11-18(16)29-15-8-4-5-9-15/h6-7,10-11,15,24H,4-5,8-9,12H2,1-3H3,(H,23,26)
InChIKeyKPGMTAUEIAERFS-UHFFFAOYSA-N
XLogP4.53
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-acetyl-2-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17445737
methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51229788
methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17481500
methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55407420
N-(2-cyclopentylsulfanylphenyl)-2-(propan-2-ylamino)acetamide
CID 60843241
methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17476308
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate
CID 51273218
methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51269877
methyl 5-acetyl-2-[2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51113570
methyl 5-acetyl-2-[2-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55977808
methyl 5-acetyl-2-[2-[cyclopentyl(ethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 134060939
methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55551838

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 55615291) is methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)Nc2ccccc2SC2CCCC2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is KPGMTAUEIAERFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-13-20(22(27)28-3)17(24-21(13)14(2)25)12-19(26)23-16-10-6-7-11-18(16)29-15-8-4-5-9-15/h6-7,10-11,15,24H,4-5,8-9,12H2,1-3H3,(H,23,26).
What are the key properties of methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55615291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).