methyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate

C13H12FNO2S — CID 118135553

IUPACmethyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(CNc2ccccc2F)c1
InChIInChI=1S/C13H12FNO2S/c1-17-13(16)9-6-10(18-8-9)7-15-12-5-3-2-4-11(12)14/h2-6,8,15H,7H2,1H3
InChIKeyPHGVDHZIWPUJTM-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.29
Rot. Bonds4

About methyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate

methyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate (PubChem CID 118135553) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate
PubChem CID118135553
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Namemethyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(CNc2ccccc2F)c1
InChIInChI=1S/C13H12FNO2S/c1-17-13(16)9-6-10(18-8-9)7-15-12-5-3-2-4-11(12)14/h2-6,8,15H,7H2,1H3
InChIKeyPHGVDHZIWPUJTM-UHFFFAOYSA-N
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(Thiophen-2-ylmethyl)-amino]-benzoic acid
CID 744861
Methyl 3-[(2-fluorobenzoyl)amino]-2-thiophenecarboxylate
CID 579516
Ethyl 4-[(thiophen-2-ylacetyl)amino]benzoate
CID 779619
[(3-Fluorophenyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2502269
Propyl 4-{[3-(2-thienyl)acryloyl]amino}benzoate
CID 2166331
ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 2329433
4-(2-Thiophen-2-yl-acetylamino)-benzoic acid propyl ester
CID 2273311
4-{[2-(Thiophen-2-yl)ethyl]amino}benzoic acid
CID 13079685
Methyl 3-[(3-fluorobenzoyl)amino]-2-thiophenecarboxylate
CID 898819
Methyl 4-[(5-propyl-3-thienyl)carbonylamino]benzoate
CID 1245479
Methyl 3-[(2-thiophen-3-ylacetyl)amino]benzoate
CID 2406102
Ethyl 4-((2-thienylmethyl)amino)benzoate
CID 566481

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate (CID 118135553) is methyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate is COC(=O)c1csc(CNc2ccccc2F)c1.
What is the InChIKey of methyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate?
The InChIKey is PHGVDHZIWPUJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-17-13(16)9-6-10(18-8-9)7-15-12-5-3-2-4-11(12)14/h2-6,8,15H,7H2,1H3.
What are the key properties of methyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate?
methyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-fluoroanilino)methyl]thiophene-3-carboxylate is sourced from PubChem (CID 118135553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).