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

C19H12ClFN2O6S — CID 67691289

IUPAC4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
InChIInChI=1S/C19H12ClFN2O6S/c1-28-14(24)4-5-15(25)29-17(13-3-2-6-30-13)16-9-7-11(21)10(20)8-12(9)23(18(16)26)19(22)27/h2-8H,1H3,(H2,22,27)/b5-4+,17-16+
InChIKeyIEUQMNRPUQLNKF-JFNJUMMDSA-N
MW450.83 g/mol
LogP3.11
Rot. Bonds4

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

4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 67691289) has the molecular formula C19H12ClFN2O6S and a molecular weight of 450.83 g/mol. Its IUPAC name is 4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-methyl (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-methyl (E)-but-2-enedioate
PubChem CID67691289
Molecular FormulaC19H12ClFN2O6S
Molecular Weight450.83 g/mol
Exact Mass450.01
IUPAC Name4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
InChIInChI=1S/C19H12ClFN2O6S/c1-28-14(24)4-5-15(25)29-17(13-3-2-6-30-13)16-9-7-11(21)10(20)8-12(9)23(18(16)26)19(22)27/h2-8H,1H3,(H2,22,27)/b5-4+,17-16+
InChIKeyIEUQMNRPUQLNKF-JFNJUMMDSA-N
XLogP3.11
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.83
LogP ≤ 53.11
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 4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-methyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methyl (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-methyl (E)-but-2-enedioate (CID 67691289) is 4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-methyl (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-methyl (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-methyl (E)-but-2-enedioate is COC(=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-methyl (E)-but-2-enedioate?
The InChIKey is IEUQMNRPUQLNKF-JFNJUMMDSA-N. The full InChI is InChI=1S/C19H12ClFN2O6S/c1-28-14(24)4-5-15(25)29-17(13-3-2-6-30-13)16-9-7-11(21)10(20)8-12(9)23(18(16)26)19(22)27/h2-8H,1H3,(H2,22,27)/b5-4+,17-16+.
What are the key properties of 4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(E)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 450.83 g/mol, XLogP of 3.11, 4 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-methyl (E)-but-2-enedioate is sourced from PubChem (CID 67691289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).