benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate

C26H20ClFN2O8S — CID 67691366

About benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate

benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate (PubChem CID 67691366) has the molecular formula C26H20ClFN2O8S and a molecular weight of 574.97 g/mol. Its IUPAC name is benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate.

Molecular Properties

• Compound Name: benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate
• PubChem CID: 67691366
• Molecular Formula: C26H20ClFN2O8S
• Molecular Weight: 574.97 g/mol
• Exact Mass: 574.06
• IUPAC Name: benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate
• SMILES: NC(=O)N1C(=O)C(=C(OCOC(=O)COCC(=O)OCc2ccccc2)c2cccs2)c2cc(F)c(Cl)cc21
• InChI: InChI=1S/C26H20ClFN2O8S/c27-17-10-19-16(9-18(17)28)23(25(33)30(19)26(29)34)24(20-7-4-8-39-20)38-14-37-22(32)13-35-12-21(31)36-11-15-5-2-1-3-6-15/h1-10H,11-14H2,(H2,29,34)
• InChIKey: POVIQJATLJSGRS-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 134.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.97
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate?

The IUPAC name of benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate (CID 67691366) is benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate.

What is the SMILES notation for benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate?

The canonical SMILES for benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate is NC(=O)N1C(=O)C(=C(OCOC(=O)COCC(=O)OCc2ccccc2)c2cccs2)c2cc(F)c(Cl)cc21.

What is the InChIKey of benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate?

The InChIKey is POVIQJATLJSGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN2O8S/c27-17-10-19-16(9-18(17)28)23(25(33)30(19)26(29)34)24(20-7-4-8-39-20)38-14-37-22(32)13-35-12-21(31)36-11-15-5-2-1-3-6-15/h1-10H,11-14H2,(H2,29,34).

What are the key properties of benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate?

benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate has a molecular weight of 574.97 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethoxy]methoxy]-2-oxoethoxy]acetate is sourced from PubChem (CID 67691366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).