[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

C15H11Cl2FN2O4S — CID 55423548

IUPAC[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESCC(OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C15H11Cl2FN2O4S/c1-6(13(22)20-14-7(12(19)21)2-3-25-14)24-15(23)8-4-11(18)10(17)5-9(8)16/h2-6H,1H3,(H2,19,21)(H,20,22)
InChIKeyWOAFDEDIAGSZOG-UHFFFAOYSA-N
MW405.23 g/mol
LogP3.48
Rot. Bonds5

About [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 55423548) has the molecular formula C15H11Cl2FN2O4S and a molecular weight of 405.23 g/mol. Its IUPAC name is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
PubChem CID55423548
Molecular FormulaC15H11Cl2FN2O4S
Molecular Weight405.23 g/mol
Exact Mass403.98
IUPAC Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESCC(OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C15H11Cl2FN2O4S/c1-6(13(22)20-14-7(12(19)21)2-3-25-14)24-15(23)8-4-11(18)10(17)5-9(8)16/h2-6H,1H3,(H2,19,21)(H,20,22)
InChIKeyWOAFDEDIAGSZOG-UHFFFAOYSA-N
XLogP3.48
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 40820884
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 40820890
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 17392567
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310120
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 41325166
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
CID 55477374
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] benzoate
CID 25387908
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550118
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 41325155
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 41090633
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 26767677
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000972

Frequently Asked Questions

What is the IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (CID 55423548) is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate is CC(OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is WOAFDEDIAGSZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2O4S/c1-6(13(22)20-14-7(12(19)21)2-3-25-14)24-15(23)8-4-11(18)10(17)5-9(8)16/h2-6H,1H3,(H2,19,21)(H,20,22).
What are the key properties of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 405.23 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 55423548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).