[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate

C22H21FN2O3S — CID 9228850

IUPAC[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c1
InChIInChI=1S/C22H21FN2O3S/c1-25(2)18-6-3-5-16(13-18)22(27)28-14-20(26)24-21(19-7-4-12-29-19)15-8-10-17(23)11-9-15/h3-13,21H,14H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyXPXRORLNLLYVAE-NRFANRHFSA-N
MW412.49 g/mol
LogP4.02
Rot. Bonds7

About [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate

[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 9228850) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID9228850
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c1
InChIInChI=1S/C22H21FN2O3S/c1-25(2)18-6-3-5-16(13-18)22(27)28-14-20(26)24-21(19-7-4-12-29-19)15-8-10-17(23)11-9-15/h3-13,21H,14H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyXPXRORLNLLYVAE-NRFANRHFSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate 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

[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 46613600
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 25331178
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845501
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019762
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019761
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 46609045
1-O-ethyl 3-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55402001
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 43032778
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3,4-difluorobenzoate
CID 9490821
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamidobenzoate
CID 9491556
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-oxopentanoate
CID 9199170
2-(3,5-dimethylphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41442393

Frequently Asked Questions

What is the IUPAC name of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate (CID 9228850) is [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c1.
What is the InChIKey of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is XPXRORLNLLYVAE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-25(2)18-6-3-5-16(13-18)22(27)28-14-20(26)24-21(19-7-4-12-29-19)15-8-10-17(23)11-9-15/h3-13,21H,14H2,1-2H3,(H,24,26)/t21-/m0/s1.
What are the key properties of [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 412.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 9228850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).