methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate

C17H17FN2O3S — CID 78879191

IUPACmethyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)N(Cc2cccs2)C2CC2)c1
InChIInChI=1S/C17H17FN2O3S/c1-23-16(21)11-4-7-14(18)15(9-11)19-17(22)20(12-5-6-12)10-13-3-2-8-24-13/h2-4,7-9,12H,5-6,10H2,1H3,(H,19,22)
InChIKeyDEYCFTYJHTZWBB-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.87
Rot. Bonds5

About methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate

methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate (PubChem CID 78879191) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate
PubChem CID78879191
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Namemethyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)N(Cc2cccs2)C2CC2)c1
InChIInChI=1S/C17H17FN2O3S/c1-23-16(21)11-4-7-14(18)15(9-11)19-17(22)20(12-5-6-12)10-13-3-2-8-24-13/h2-4,7-9,12H,5-6,10H2,1H3,(H,19,22)
InChIKeyDEYCFTYJHTZWBB-UHFFFAOYSA-N
XLogP3.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-chloro-2-methoxyphenyl)-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
CID 90610830
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-(2,5-difluorophenyl)acetamide
CID 34408527
1-(1-ethylpiperidin-4-yl)-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)urea
CID 20908163
1-cyclopropyl-3-[5-(cyclopropylsulfamoyl)-2-methoxyphenyl]-1-(thiophen-2-ylmethyl)urea
CID 55698704
3-tert-butyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)urea
CID 113224633
N-cyclopropyl-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 47024128
3-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
CID 90610813
1-benzyl-1-cyclopropyl-3-(2-fluoro-5-methylphenyl)urea
CID 86987326
3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 106109863
3-amino-N-cyclopropyl-4-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 61106307
2-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-methoxybutanoic acid
CID 62478659
methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate
CID 86856111

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate (CID 78879191) is methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC(=O)N(Cc2cccs2)C2CC2)c1.
What is the InChIKey of methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate?
The InChIKey is DEYCFTYJHTZWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-23-16(21)11-4-7-14(18)15(9-11)19-17(22)20(12-5-6-12)10-13-3-2-8-24-13/h2-4,7-9,12H,5-6,10H2,1H3,(H,19,22).
What are the key properties of methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate?
methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate has a molecular weight of 348.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate is sourced from PubChem (CID 78879191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).