methyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate

C21H18FNO3S — CID 37416070

IUPACmethyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)c2ccc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C21H18FNO3S/c1-23(13-14-3-5-16(6-4-14)21(25)26-2)20(24)19-12-11-18(27-19)15-7-9-17(22)10-8-15/h3-12H,13H2,1-2H3
InChIKeyNTJHZYNDXRKOHK-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.61
Rot. Bonds5

About methyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate

methyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate (PubChem CID 37416070) has the molecular formula C21H18FNO3S and a molecular weight of 383.44 g/mol. Its IUPAC name is methyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate
PubChem CID37416070
Molecular FormulaC21H18FNO3S
Molecular Weight383.44 g/mol
Exact Mass383.10
IUPAC Namemethyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)c2ccc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C21H18FNO3S/c1-23(13-14-3-5-16(6-4-14)21(25)26-2)20(24)19-12-11-18(27-19)15-7-9-17(22)10-8-15/h3-12H,13H2,1-2H3
InChIKeyNTJHZYNDXRKOHK-UHFFFAOYSA-N
XLogP4.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate (CID 37416070) is methyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)c2ccc(-c3ccc(F)cc3)s2)cc1.
What is the InChIKey of methyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate?
The InChIKey is NTJHZYNDXRKOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3S/c1-23(13-14-3-5-16(6-4-14)21(25)26-2)20(24)19-12-11-18(27-19)15-7-9-17(22)10-8-15/h3-12H,13H2,1-2H3.
What are the key properties of methyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate?
methyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate has a molecular weight of 383.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[5-(4-fluorophenyl)thiophene-2-carbonyl]-methylamino]methyl]benzoate is sourced from PubChem (CID 37416070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).