[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C20H27N2O3S+ — CID 8594679

IUPAC[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)C[NH+](C)Cc1ccc(SC)cc1
InChIInChI=1S/C20H26N2O3S/c1-6-25-20(24)19-14(3)21-13(2)18(19)17(23)12-22(4)11-15-7-9-16(26-5)10-8-15/h7-10,21H,6,11-12H2,1-5H3/p+1
InChIKeyJJALXAXQSXWRLL-UHFFFAOYSA-O
MW375.51 g/mol
LogP2.43
Rot. Bonds8

About [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 8594679) has the molecular formula C20H27N2O3S+ and a molecular weight of 375.51 g/mol. Its IUPAC name is [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID8594679
Molecular FormulaC20H27N2O3S+
Molecular Weight375.51 g/mol
Exact Mass375.17
IUPAC Name[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)C[NH+](C)Cc1ccc(SC)cc1
InChIInChI=1S/C20H26N2O3S/c1-6-25-20(24)19-14(3)21-13(2)18(19)17(23)12-22(4)11-15-7-9-16(26-5)10-8-15/h7-10,21H,6,11-12H2,1-5H3/p+1
InChIKeyJJALXAXQSXWRLL-UHFFFAOYSA-O
XLogP2.43
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium with MolForge

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198856
(4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 8907689
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8767584
ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8837195
(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199091
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2534470
ethyl 2,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7784929
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595346
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699452
[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595505

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 8594679) is [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)C[NH+](C)Cc1ccc(SC)cc1.
What is the InChIKey of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is JJALXAXQSXWRLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O3S/c1-6-25-20(24)19-14(3)21-13(2)18(19)17(23)12-22(4)11-15-7-9-16(26-5)10-8-15/h7-10,21H,6,11-12H2,1-5H3/p+1.
What are the key properties of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 375.51 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 8594679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).