4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C24H21F2N3O3S — CID 142401024

IUPAC4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCC/S(=N\c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1)C(C)=O
InChIInChI=1S/C24H21F2N3O3S/c1-4-33(14(2)30)28-16-6-8-21(32-22-7-5-15(25)11-20(22)26)18(12-16)19-13-29(3)24(31)23-17(19)9-10-27-23/h5-13,27H,4H2,1-3H3
InChIKeyJGZMJXHVRZTJGR-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.60
Rot. Bonds5

About 4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 142401024) has the molecular formula C24H21F2N3O3S and a molecular weight of 469.51 g/mol. Its IUPAC name is 4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID142401024
Molecular FormulaC24H21F2N3O3S
Molecular Weight469.51 g/mol
Exact Mass469.13
IUPAC Name4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCC/S(=N\c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1)C(C)=O
InChIInChI=1S/C24H21F2N3O3S/c1-4-33(14(2)30)28-16-6-8-21(32-22-7-5-15(25)11-20(22)26)18(12-16)19-13-29(3)24(31)23-17(19)9-10-27-23/h5-13,27H,4H2,1-3H3
InChIKeyJGZMJXHVRZTJGR-UHFFFAOYSA-N
XLogP5.60
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 142401024) is 4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is CC/S(=N\c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1)C(C)=O.
What is the InChIKey of 4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is JGZMJXHVRZTJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3S/c1-4-33(14(2)30)28-16-6-8-21(32-22-7-5-15(25)11-20(22)26)18(12-16)19-13-29(3)24(31)23-17(19)9-10-27-23/h5-13,27H,4H2,1-3H3.
What are the key properties of 4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 469.51 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 142401024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).