6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid

C24H18F2N2O3S — CID 59283559

IUPAC6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid
SMILESCOC1NC=CC=C1c1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc3ccsc3c12
InChIInChI=1S/C24H18F2N2O3S/c1-31-23-16(3-2-9-27-23)19-20-18(7-4-13-8-10-32-22(13)20)28(21(19)24(29)30)12-14-11-15(25)5-6-17(14)26/h2-11,23,27H,12H2,1H3,(H,29,30)
InChIKeyLOORINSGONCWCY-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.35
Rot. Bonds5

About 6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid

6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid (PubChem CID 59283559) has the molecular formula C24H18F2N2O3S and a molecular weight of 452.48 g/mol. Its IUPAC name is 6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid.

Molecular Properties

Compound Name6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid
PubChem CID59283559
Molecular FormulaC24H18F2N2O3S
Molecular Weight452.48 g/mol
Exact Mass452.10
IUPAC Name6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid
SMILESCOC1NC=CC=C1c1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc3ccsc3c12
InChIInChI=1S/C24H18F2N2O3S/c1-31-23-16(3-2-9-27-23)19-20-18(7-4-13-8-10-32-22(13)20)28(21(19)24(29)30)12-14-11-15(25)5-6-17(14)26/h2-11,23,27H,12H2,1H3,(H,29,30)
InChIKeyLOORINSGONCWCY-UHFFFAOYSA-N
XLogP5.35
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid?
The IUPAC name of 6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid (CID 59283559) is 6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid.
What is the SMILES notation for 6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid?
The canonical SMILES for 6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid is COC1NC=CC=C1c1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc3ccsc3c12.
What is the InChIKey of 6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid?
The InChIKey is LOORINSGONCWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O3S/c1-31-23-16(3-2-9-27-23)19-20-18(7-4-13-8-10-32-22(13)20)28(21(19)24(29)30)12-14-11-15(25)5-6-17(14)26/h2-11,23,27H,12H2,1H3,(H,29,30).
What are the key properties of 6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid?
6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid has a molecular weight of 452.48 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 59283559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).