dimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate

C16H22N2O8S2 — CID 16605332

IUPACdimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H22N2O8S2/c1-24-15(20)11-10(12(16(21)25-2)27-13(11)17)8-26-14(19)9-4-6-18(7-5-9)28(3,22)23/h9H,4-8,17H2,1-3H3
InChIKeyWZNYUIPILDHNHZ-UHFFFAOYSA-N
MW434.49 g/mol
LogP0.62
Rot. Bonds6

About dimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 16605332) has the molecular formula C16H22N2O8S2 and a molecular weight of 434.49 g/mol. Its IUPAC name is dimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID16605332
Molecular FormulaC16H22N2O8S2
Molecular Weight434.49 g/mol
Exact Mass434.08
IUPAC Namedimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H22N2O8S2/c1-24-15(20)11-10(12(16(21)25-2)27-13(11)17)8-26-14(19)9-4-6-18(7-5-9)28(3,22)23/h9H,4-8,17H2,1-3H3
InChIKeyWZNYUIPILDHNHZ-UHFFFAOYSA-N
XLogP0.62
TPSA142.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 50.62
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate (CID 16605332) is dimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of dimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is WZNYUIPILDHNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O8S2/c1-24-15(20)11-10(12(16(21)25-2)27-13(11)17)8-26-14(19)9-4-6-18(7-5-9)28(3,22)23/h9H,4-8,17H2,1-3H3.
What are the key properties of dimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 434.49 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 16605332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).