2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate

C15H22N2O4S — CID 51087463

IUPAC2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)N2CCSCC2)c1C
InChIInChI=1S/C15H22N2O4S/c1-10-12(15(19)21-7-6-20-3)11(2)16-13(10)14(18)17-4-8-22-9-5-17/h16H,4-9H2,1-3H3
InChIKeyNSDKWPDYUVFEIM-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.62
Rot. Bonds5

About 2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate

2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate (PubChem CID 51087463) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
PubChem CID51087463
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)N2CCSCC2)c1C
InChIInChI=1S/C15H22N2O4S/c1-10-12(15(19)21-7-6-20-3)11(2)16-13(10)14(18)17-4-8-22-9-5-17/h16H,4-9H2,1-3H3
InChIKeyNSDKWPDYUVFEIM-UHFFFAOYSA-N
XLogP1.62
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 55719173
2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46479088
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
2-methoxyethyl 5-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55718683
2-methoxyethyl 5-[[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55760995
2-methoxyethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46488566
methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate
CID 55758937
methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 87042325
2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46471806
ethyl 5-[3-(dimethylamino)azetidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 71905912
ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 43038546
2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55805985

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate (CID 51087463) is 2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)N2CCSCC2)c1C.
What is the InChIKey of 2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate?
The InChIKey is NSDKWPDYUVFEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-10-12(15(19)21-7-6-20-3)11(2)16-13(10)14(18)17-4-8-22-9-5-17/h16H,4-9H2,1-3H3.
What are the key properties of 2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate?
2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51087463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).