methyl 4-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate

C11H13F2NO4S — CID 56826412

IUPACmethyl 4-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1sccc1OC(F)F
InChIInChI=1S/C11H13F2NO4S/c1-17-8(15)3-2-5-14-10(16)9-7(4-6-19-9)18-11(12)13/h4,6,11H,2-3,5H2,1H3,(H,14,16)
InChIKeyRLNHMYMJQUHKQP-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.03
Rot. Bonds7

About methyl 4-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate

methyl 4-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate (PubChem CID 56826412) has the molecular formula C11H13F2NO4S and a molecular weight of 293.29 g/mol. Its IUPAC name is methyl 4-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate
PubChem CID56826412
Molecular FormulaC11H13F2NO4S
Molecular Weight293.29 g/mol
Exact Mass293.05
IUPAC Namemethyl 4-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1sccc1OC(F)F
InChIInChI=1S/C11H13F2NO4S/c1-17-8(15)3-2-5-14-10(16)9-7(4-6-19-9)18-11(12)13/h4,6,11H,2-3,5H2,1H3,(H,14,16)
InChIKeyRLNHMYMJQUHKQP-UHFFFAOYSA-N
XLogP2.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate (CID 56826412) is methyl 4-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)c1sccc1OC(F)F.
What is the InChIKey of methyl 4-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate?
The InChIKey is RLNHMYMJQUHKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4S/c1-17-8(15)3-2-5-14-10(16)9-7(4-6-19-9)18-11(12)13/h4,6,11H,2-3,5H2,1H3,(H,14,16).
What are the key properties of methyl 4-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate?
methyl 4-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate has a molecular weight of 293.29 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(difluoromethoxy)thiophene-2-carbonyl]amino]butanoate is sourced from PubChem (CID 56826412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).