4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate

C26H26ClFN2O6S — CID 67691664

IUPAC4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)O/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
InChIInChI=1S/C26H26ClFN2O6S/c1-2-3-4-5-6-7-12-35-21(31)10-11-22(32)36-24(20-9-8-13-37-20)23-16-14-18(28)17(27)15-19(16)30(25(23)33)26(29)34/h8-11,13-15H,2-7,12H2,1H3,(H2,29,34)/b11-10+,24-23+
InChIKeyPQPQJJJJYHISFJ-MCRSFOJQSA-N
MW549.02 g/mol
LogP5.84
Rot. Bonds11

About 4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate

4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate (PubChem CID 67691664) has the molecular formula C26H26ClFN2O6S and a molecular weight of 549.02 g/mol. Its IUPAC name is 4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate
PubChem CID67691664
Molecular FormulaC26H26ClFN2O6S
Molecular Weight549.02 g/mol
Exact Mass548.12
IUPAC Name4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)O/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
InChIInChI=1S/C26H26ClFN2O6S/c1-2-3-4-5-6-7-12-35-21(31)10-11-22(32)36-24(20-9-8-13-37-20)23-16-14-18(28)17(27)15-19(16)30(25(23)33)26(29)34/h8-11,13-15H,2-7,12H2,1H3,(H2,29,34)/b11-10+,24-23+
InChIKeyPQPQJJJJYHISFJ-MCRSFOJQSA-N
XLogP5.84
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.02
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate 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
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
[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methyl 2,6-diaminohexanoate;dihydrochloride
CID 45260227
1-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]ethyl [2-(dimethylamino)-2-oxoethyl] carbonate
CID 19735950
benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate
CID 67691366
heptyl thiophene-2-carboxylate
CID 574115
4-O-(3-chlorophenyl) 1-O-octyl (E)-but-2-enedioate
CID 91734269
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate
CID 91713083
diheptyl but-2-enedioate;ethene
CID 173308008
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768

Frequently Asked Questions

What is the IUPAC name of 4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate?
The IUPAC name of 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) is 4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate is CCCCCCCCOC(=O)/C=C/C(=O)O/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1.
What is the InChIKey of 4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate?
The InChIKey is PQPQJJJJYHISFJ-MCRSFOJQSA-N. The full InChI is InChI=1S/C26H26ClFN2O6S/c1-2-3-4-5-6-7-12-35-21(31)10-11-22(32)36-24(20-9-8-13-37-20)23-16-14-18(28)17(27)15-19(16)30(25(23)33)26(29)34/h8-11,13-15H,2-7,12H2,1H3,(H2,29,34)/b11-10+,24-23+.
What are the key properties of 4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate?
4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate has a molecular weight of 549.02 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-octyl (E)-but-2-enedioate is sourced from PubChem (CID 67691664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).