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

C15H14FN3O4S — CID 17392567

IUPAC[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1N)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C15H14FN3O4S/c1-7(13(21)19-14-10(12(18)20)4-5-24-14)23-15(22)9-3-2-8(16)6-11(9)17/h2-7H,17H2,1H3,(H2,18,20)(H,19,21)
InChIKeyXCCLLGMOHLDOML-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.75
Rot. Bonds5

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

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate (PubChem CID 17392567) has the molecular formula C15H14FN3O4S and a molecular weight of 351.36 g/mol. Its IUPAC name is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
PubChem CID17392567
Molecular FormulaC15H14FN3O4S
Molecular Weight351.36 g/mol
Exact Mass351.07
IUPAC Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1N)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C15H14FN3O4S/c1-7(13(21)19-14-10(12(18)20)4-5-24-14)23-15(22)9-3-2-8(16)6-11(9)17/h2-7H,17H2,1H3,(H2,18,20)(H,19,21)
InChIKeyXCCLLGMOHLDOML-UHFFFAOYSA-N
XLogP1.75
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 55423548
[(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] 2,6-difluorobenzoate
CID 40820890
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000972
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 26920083
[(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] benzoate
CID 25387908
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310120
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 41095814
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 26804363
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 43014617
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 41325155

Frequently Asked Questions

What is the IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate?
The IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate (CID 17392567) is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate is CC(OC(=O)c1ccc(F)cc1N)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate?
The InChIKey is XCCLLGMOHLDOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O4S/c1-7(13(21)19-14-10(12(18)20)4-5-24-14)23-15(22)9-3-2-8(16)6-11(9)17/h2-7H,17H2,1H3,(H2,18,20)(H,19,21).
What are the key properties of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate?
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate has a molecular weight of 351.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 17392567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).