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

C24H13Cl4FN2O6S — CID 10508087

IUPAC3-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
SMILESNC(=O)N1C(=O)/C(=C(/OC(=O)c2cccc(C(=O)OCC(Cl)(Cl)Cl)c2)c2cccs2)c2cc(F)c(Cl)cc21
InChIInChI=1S/C24H13Cl4FN2O6S/c25-14-9-16-13(8-15(14)29)18(20(32)31(16)23(30)35)19(17-5-2-6-38-17)37-22(34)12-4-1-3-11(7-12)21(33)36-10-24(26,27)28/h1-9H,10H2,(H2,30,35)/b19-18+
InChIKeyFXGRAVSTXOXYRB-VHEBQXMUSA-N
MW618.25 g/mol
LogP6.22
Rot. Bonds5

About 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

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 (PubChem CID 10508087) has the molecular formula C24H13Cl4FN2O6S and a molecular weight of 618.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID10508087
Molecular FormulaC24H13Cl4FN2O6S
Molecular Weight618.25 g/mol
Exact Mass615.92
IUPAC Name3-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
SMILESNC(=O)N1C(=O)/C(=C(/OC(=O)c2cccc(C(=O)OCC(Cl)(Cl)Cl)c2)c2cccs2)c2cc(F)c(Cl)cc21
InChIInChI=1S/C24H13Cl4FN2O6S/c25-14-9-16-13(8-15(14)29)18(20(32)31(16)23(30)35)19(17-5-2-6-38-17)37-22(34)12-4-1-3-11(7-12)21(33)36-10-24(26,27)28/h1-9H,10H2,(H2,30,35)/b19-18+
InChIKeyFXGRAVSTXOXYRB-VHEBQXMUSA-N
XLogP6.22
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.25
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)N1C(=O)/C(=C(/OC(=O)c2cccc(C(=O)OCC(Cl)(Cl)Cl)c2)c2cccs2)c2cc(F)c(Cl)cc21.
What is the InChIKey of 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?
The InChIKey is FXGRAVSTXOXYRB-VHEBQXMUSA-N. The full InChI is InChI=1S/C24H13Cl4FN2O6S/c25-14-9-16-13(8-15(14)29)18(20(32)31(16)23(30)35)19(17-5-2-6-38-17)37-22(34)12-4-1-3-11(7-12)21(33)36-10-24(26,27)28/h1-9H,10H2,(H2,30,35)/b19-18+.
What are the key properties of 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?
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 has a molecular weight of 618.25 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10508087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).