methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate

C16H16FNO3S — CID 162402412

IUPACmethyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO3S/c1-21-16(20)14-11(8-10-22-14)3-2-9-18-15(19)12-4-6-13(17)7-5-12/h4-8,10H,2-3,9H2,1H3,(H,18,19)
InChIKeyWBFAIDXBIZKUEF-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.04
Rot. Bonds6

About methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate

methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate (PubChem CID 162402412) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate
PubChem CID162402412
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Namemethyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO3S/c1-21-16(20)14-11(8-10-22-14)3-2-9-18-15(19)12-4-6-13(17)7-5-12/h4-8,10H,2-3,9H2,1H3,(H,18,19)
InChIKeyWBFAIDXBIZKUEF-UHFFFAOYSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate (CID 162402412) is methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate is COC(=O)c1sccc1CCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate?
The InChIKey is WBFAIDXBIZKUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3S/c1-21-16(20)14-11(8-10-22-14)3-2-9-18-15(19)12-4-6-13(17)7-5-12/h4-8,10H,2-3,9H2,1H3,(H,18,19).
What are the key properties of methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate?
methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-fluorobenzoyl)amino]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 162402412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).