5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate

C13H18N2O4S — CID 122504383

IUPAC5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
SMILESCOC(=O)c1c(N)sc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)19-12(17)15-5-7-8(6-15)20-10(14)9(7)11(16)18-4/h5-6,14H2,1-4H3
InChIKeyVVMRSPXYAZBGTL-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.37
Rot. Bonds1

About 5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate

5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate (PubChem CID 122504383) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
PubChem CID122504383
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
SMILESCOC(=O)c1c(N)sc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)19-12(17)15-5-7-8(6-15)20-10(14)9(7)11(16)18-4/h5-6,14H2,1-4H3
InChIKeyVVMRSPXYAZBGTL-UHFFFAOYSA-N
XLogP2.37
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.37
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

6-O-tert-butyl 2-O-methyl 3-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 137429955
6-O-tert-butyl 3-O-methyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 71007517
6-O-tert-butyl 2-O-methyl 3-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 58157620
5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 59379596
5-O-tert-butyl 2-O-methyl 3-[[(2S)-oxolane-2-carbonyl]amino]-4,6-dihydrothieno[2,3-c]pyrrole-2,5-dicarboxylate
CID 167954640
6-O-ethyl 3-O-methyl 2-tert-butyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 90394098
methyl 2-amino-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 71779013
6-O-tert-butyl 3-O-methyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18894585
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
5-O-tert-butyl 2-O-methyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 68644038
tert-butyl 2-amino-3-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-(4-methylphenyl)-3-oxopropanenitrile
CID 158947637
methyl 2-amino-6-butyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 82098114

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate (CID 122504383) is 5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate is COC(=O)c1c(N)sc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate?
The InChIKey is VVMRSPXYAZBGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(2,3)19-12(17)15-5-7-8(6-15)20-10(14)9(7)11(16)18-4/h5-6,14H2,1-4H3.
What are the key properties of 5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate?
5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate has a molecular weight of 298.36 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate is sourced from PubChem (CID 122504383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).