[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate

C17H17ClFN3O4S — CID 42933081

IUPAC[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate
SMILESCC(OC(=O)CC(NC(N)=O)c1cccs1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClFN3O4S/c1-9(16(24)21-10-4-5-12(19)11(18)7-10)26-15(23)8-13(22-17(20)25)14-3-2-6-27-14/h2-7,9,13H,8H2,1H3,(H,21,24)(H3,20,22,25)
InChIKeyIONVFELVVJBIGW-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.21
Rot. Bonds7

About [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate

[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate (PubChem CID 42933081) has the molecular formula C17H17ClFN3O4S and a molecular weight of 413.86 g/mol. Its IUPAC name is [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate
PubChem CID42933081
Molecular FormulaC17H17ClFN3O4S
Molecular Weight413.86 g/mol
Exact Mass413.06
IUPAC Name[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate
SMILESCC(OC(=O)CC(NC(N)=O)c1cccs1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClFN3O4S/c1-9(16(24)21-10-4-5-12(19)11(18)7-10)26-15(23)8-13(22-17(20)25)14-3-2-6-27-14/h2-7,9,13H,8H2,1H3,(H,21,24)(H3,20,22,25)
InChIKeyIONVFELVVJBIGW-UHFFFAOYSA-N
XLogP3.21
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate with MolForge

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Related Compounds

[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955391
N-(2-acetamido-4,5-difluorophenyl)-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 60618030
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 8947907
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 2426812
3-(carbamoylamino)-N-(4-propan-2-ylphenyl)-3-thiophen-2-ylpropanamide
CID 51311861
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735978
[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate
CID 17469115
4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 55971367
propan-2-yl 3-acetamido-3-thiophen-2-ylpropanoate
CID 112723428
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727517
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)acetate
CID 8938470
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740989

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate (CID 42933081) is [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate is CC(OC(=O)CC(NC(N)=O)c1cccs1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is IONVFELVVJBIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O4S/c1-9(16(24)21-10-4-5-12(19)11(18)7-10)26-15(23)8-13(22-17(20)25)14-3-2-6-27-14/h2-7,9,13H,8H2,1H3,(H,21,24)(H3,20,22,25).
What are the key properties of [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate?
[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 413.86 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 42933081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).