methyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate

C12H17NO4S — CID 13055937

IUPACmethyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate
SMILESCOC(=O)CCCCc1scc(C(=O)OC)c1N
InChIInChI=1S/C12H17NO4S/c1-16-10(14)6-4-3-5-9-11(13)8(7-18-9)12(15)17-2/h7H,3-6,13H2,1-2H3
InChIKeyKXURSJNEIRWGDA-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.00
Rot. Bonds6

About methyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate

methyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate (PubChem CID 13055937) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate
PubChem CID13055937
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate
SMILESCOC(=O)CCCCc1scc(C(=O)OC)c1N
InChIInChI=1S/C12H17NO4S/c1-16-10(14)6-4-3-5-9-11(13)8(7-18-9)12(15)17-2/h7H,3-6,13H2,1-2H3
InChIKeyKXURSJNEIRWGDA-UHFFFAOYSA-N
XLogP2.00
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate (CID 13055937) is methyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate is COC(=O)CCCCc1scc(C(=O)OC)c1N.
What is the InChIKey of methyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate?
The InChIKey is KXURSJNEIRWGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-16-10(14)6-4-3-5-9-11(13)8(7-18-9)12(15)17-2/h7H,3-6,13H2,1-2H3.
What are the key properties of methyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate?
methyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate has a molecular weight of 271.34 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-(5-methoxy-5-oxopentyl)thiophene-3-carboxylate is sourced from PubChem (CID 13055937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).