[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C22H21ClFN3O7S — CID 10720880

IUPAC[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
InChIInChI=1S/C22H21ClFN3O7S/c1-22(2,3)34-21(31)26-9-16(28)32-10-33-18(15-5-4-6-35-15)17-11-7-13(24)12(23)8-14(11)27(19(17)29)20(25)30/h4-8H,9-10H2,1-3H3,(H2,25,30)(H,26,31)/b18-17+
InChIKeyNAHDXZBSUCFHKN-ISLYRVAYSA-N
MW525.94 g/mol
LogP3.88
Rot. Bonds6

About [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 10720880) has the molecular formula C22H21ClFN3O7S and a molecular weight of 525.94 g/mol. Its IUPAC name is [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID10720880
Molecular FormulaC22H21ClFN3O7S
Molecular Weight525.94 g/mol
Exact Mass525.08
IUPAC Name[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
InChIInChI=1S/C22H21ClFN3O7S/c1-22(2,3)34-21(31)26-9-16(28)32-10-33-18(15-5-4-6-35-15)17-11-7-13(24)12(23)8-14(11)27(19(17)29)20(25)30/h4-8H,9-10H2,1-3H3,(H2,25,30)(H,26,31)/b18-17+
InChIKeyNAHDXZBSUCFHKN-ISLYRVAYSA-N
XLogP3.88
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.94
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 2-acetyloxyacetate
CID 10717892
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
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
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
[1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 145115648
tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate
CID 86615088
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate
CID 114517992
tert-butyl N-[(Z)-1-thiophen-2-ylpropylideneamino]carbamate
CID 8972522
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918802

Frequently Asked Questions

What is the IUPAC name of [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 10720880) is [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1.
What is the InChIKey of [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is NAHDXZBSUCFHKN-ISLYRVAYSA-N. The full InChI is InChI=1S/C22H21ClFN3O7S/c1-22(2,3)34-21(31)26-9-16(28)32-10-33-18(15-5-4-6-35-15)17-11-7-13(24)12(23)8-14(11)27(19(17)29)20(25)30/h4-8H,9-10H2,1-3H3,(H2,25,30)(H,26,31)/b18-17+.
What are the key properties of [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 525.94 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 10720880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).