[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate

C15H12Cl2FNO3S — CID 8958733

IUPAC[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NCc1cccs1
InChIInChI=1S/C15H12Cl2FNO3S/c1-8(14(20)19-7-9-3-2-4-23-9)22-15(21)10-5-13(18)12(17)6-11(10)16/h2-6,8H,7H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyVUPNJBZMDDLDGK-QMMMGPOBSA-N
MW376.24 g/mol
LogP4.06
Rot. Bonds5

About [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate

[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 8958733) has the molecular formula C15H12Cl2FNO3S and a molecular weight of 376.24 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate
PubChem CID8958733
Molecular FormulaC15H12Cl2FNO3S
Molecular Weight376.24 g/mol
Exact Mass374.99
IUPAC Name[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NCc1cccs1
InChIInChI=1S/C15H12Cl2FNO3S/c1-8(14(20)19-7-9-3-2-4-23-9)22-15(21)10-5-13(18)12(17)6-11(10)16/h2-6,8H,7H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyVUPNJBZMDDLDGK-QMMMGPOBSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651727
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942761
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 18091779
2-(2-chloro-4-fluorophenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 86909514
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8960142
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate
CID 2364701
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate
CID 46629469
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958752
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
CID 651235
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,6-dimethylquinoline-4-carboxylate
CID 18091686
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 55423548
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003153

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate (CID 8958733) is [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate is C[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)NCc1cccs1.
What is the InChIKey of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is VUPNJBZMDDLDGK-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12Cl2FNO3S/c1-8(14(20)19-7-9-3-2-4-23-9)22-15(21)10-5-13(18)12(17)6-11(10)16/h2-6,8H,7H2,1H3,(H,19,20)/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate?
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 376.24 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8958733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).