2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

C19H22N2O8S — CID 30208469

IUPAC2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)OCc2c(C(=O)OC)sc(N)c2C(=O)OC)c(C)c1C(=O)OC
InChIInChI=1S/C19H22N2O8S/c1-6-10-11(16(22)26-3)8(2)13(21-10)18(24)29-7-9-12(17(23)27-4)15(20)30-14(9)19(25)28-5/h21H,6-7,20H2,1-5H3
InChIKeyJDEDGZNTHYDSCY-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.25
Rot. Bonds7

About 2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 30208469) has the molecular formula C19H22N2O8S and a molecular weight of 438.46 g/mol. Its IUPAC name is 2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID30208469
Molecular FormulaC19H22N2O8S
Molecular Weight438.46 g/mol
Exact Mass438.11
IUPAC Name2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)OCc2c(C(=O)OC)sc(N)c2C(=O)OC)c(C)c1C(=O)OC
InChIInChI=1S/C19H22N2O8S/c1-6-10-11(16(22)26-3)8(2)13(21-10)18(24)29-7-9-12(17(23)27-4)15(20)30-14(9)19(25)28-5/h21H,6-7,20H2,1-5H3
InChIKeyJDEDGZNTHYDSCY-UHFFFAOYSA-N
XLogP2.25
TPSA147.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-ethyl-4-methoxycarbonyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 8510950
methyl 2-ethyl-5-(ethylcarbamoyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 47123246
4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 34966093
dimethyl 5-amino-3-[[4-(dimethylamino)benzoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7261237
dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7985951
dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 18777113
2-O-[2-(3-methoxyanilino)-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30209432
dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7846626
dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 8011413
dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 8604133
methyl 5-(dipropylcarbamoyl)-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 36679757

Frequently Asked Questions

What is the IUPAC name of 2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 30208469) is 2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCc1[nH]c(C(=O)OCc2c(C(=O)OC)sc(N)c2C(=O)OC)c(C)c1C(=O)OC.
What is the InChIKey of 2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is JDEDGZNTHYDSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O8S/c1-6-10-11(16(22)26-3)8(2)13(21-10)18(24)29-7-9-12(17(23)27-4)15(20)30-14(9)19(25)28-5/h21H,6-7,20H2,1-5H3.
What are the key properties of 2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 438.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 30208469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).