5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate

C17H18N2O4S — CID 59379596

IUPAC5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
SMILESCCOC(=O)c1c(N)sc2c1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C17H18N2O4S/c1-2-22-16(20)14-12-8-19(9-13(12)24-15(14)18)17(21)23-10-11-6-4-3-5-7-11/h3-7H,2,8-10,18H2,1H3
InChIKeyZWRAJXRYIDATKC-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.16
Rot. Bonds4

About 5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate

5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate (PubChem CID 59379596) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
PubChem CID59379596
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
SMILESCCOC(=O)c1c(N)sc2c1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C17H18N2O4S/c1-2-22-16(20)14-12-8-19(9-13(12)24-15(14)18)17(21)23-10-11-6-4-3-5-7-11/h3-7H,2,8-10,18H2,1H3
InChIKeyZWRAJXRYIDATKC-UHFFFAOYSA-N
XLogP3.16
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate
CID 13072081
methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate
CID 71777880
ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 22464681
benzyl 3-amino-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 90202541
ethyl 2-amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 3456646
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 122504383
benzyl piperidine-1-carboxylate
CID 158057698
diethyl 2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993325
benzyl aziridine-1-carboxylate;silane
CID 158496499
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate
CID 145355509

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate (CID 59379596) is 5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate is CCOC(=O)c1c(N)sc2c1CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate?
The InChIKey is ZWRAJXRYIDATKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-2-22-16(20)14-12-8-19(9-13(12)24-15(14)18)17(21)23-10-11-6-4-3-5-7-11/h3-7H,2,8-10,18H2,1H3.
What are the key properties of 5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate?
5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate has a molecular weight of 346.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate is sourced from PubChem (CID 59379596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).