[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate

C18H12ClFN2O6S — CID 10717892

IUPAC[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate
SMILESCC(=O)OCC(=O)O/C(=C1\C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
InChIInChI=1S/C18H12ClFN2O6S/c1-8(23)27-7-14(24)28-16(13-3-2-4-29-13)15-9-5-11(20)10(19)6-12(9)22(17(15)25)18(21)26/h2-6H,7H2,1H3,(H2,21,26)/b16-15-
InChIKeyOPJLPCPGLZUFEG-NXVVXOECSA-N
MW438.82 g/mol
LogP2.94
Rot. Bonds4

About [(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate

[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate (PubChem CID 10717892) has the molecular formula C18H12ClFN2O6S and a molecular weight of 438.82 g/mol. Its IUPAC name is [(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate.

Molecular Properties

Compound Name[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate
PubChem CID10717892
Molecular FormulaC18H12ClFN2O6S
Molecular Weight438.82 g/mol
Exact Mass438.01
IUPAC Name[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate
SMILESCC(=O)OCC(=O)O/C(=C1\C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
InChIInChI=1S/C18H12ClFN2O6S/c1-8(23)27-7-14(24)28-16(13-3-2-4-29-13)15-9-5-11(20)10(19)6-12(9)22(17(15)25)18(21)26/h2-6H,7H2,1H3,(H2,21,26)/b16-15-
InChIKeyOPJLPCPGLZUFEG-NXVVXOECSA-N
XLogP2.94
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.82
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate with MolForge

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Related Compounds

4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-methyl (E)-but-2-enedioate
CID 67691289
1-O-butan-2-yl 4-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] but-2-enedioate
CID 139754391
4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate
CID 10530432
4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate
CID 67691664
[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10720880
benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate
CID 67691366
3-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2,2,2-trichloroethyl) benzene-1,3-dicarboxylate
CID 10508087
1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate
CID 19735950
[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride
CID 45260227
sodium;6-chloro-5-fluoro-2-hydroxy-3-(thiophene-2-carbonyl)indole-1-carboxamide;hydride
CID 173323658
2-fluoro-6-(2-oxo-2-thiophen-2-ylethoxy)benzamide
CID 62034000
2-(2,4-dichlorophenoxy)-1-thiophen-2-ylethanone
CID 60625907

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate?
The IUPAC name of [(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate (CID 10717892) is [(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate.
What is the SMILES notation for [(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate?
The canonical SMILES for [(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate is CC(=O)OCC(=O)O/C(=C1\C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1.
What is the InChIKey of [(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate?
The InChIKey is OPJLPCPGLZUFEG-NXVVXOECSA-N. The full InChI is InChI=1S/C18H12ClFN2O6S/c1-8(23)27-7-14(24)28-16(13-3-2-4-29-13)15-9-5-11(20)10(19)6-12(9)22(17(15)25)18(21)26/h2-6H,7H2,1H3,(H2,21,26)/b16-15-.
What are the key properties of [(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate?
[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate has a molecular weight of 438.82 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate is sourced from PubChem (CID 10717892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).