3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid

C22H14ClFN2O4S — CID 45492103

IUPAC3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
SMILESCN1C(=O)C2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2Cl)c2cc(F)ccc21
InChIInChI=1S/C22H14ClFN2O4S/c1-26-14-7-6-10(24)8-12(14)22(21(26)30)9-15(27)25-17-16(11-4-2-3-5-13(11)23)18(20(28)29)31-19(17)22/h2-8H,9H2,1H3,(H,25,27)(H,28,29)
InChIKeyQIGNVLBJNRIDDQ-UHFFFAOYSA-N
MW456.88 g/mol
LogP4.51
Rot. Bonds2

About 3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid

3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid (PubChem CID 45492103) has the molecular formula C22H14ClFN2O4S and a molecular weight of 456.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
PubChem CID45492103
Molecular FormulaC22H14ClFN2O4S
Molecular Weight456.88 g/mol
Exact Mass456.03
IUPAC Name3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
SMILESCN1C(=O)C2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2Cl)c2cc(F)ccc21
InChIInChI=1S/C22H14ClFN2O4S/c1-26-14-7-6-10(24)8-12(14)22(21(26)30)9-15(27)25-17-16(11-4-2-3-5-13(11)23)18(20(28)29)31-19(17)22/h2-8H,9H2,1H3,(H,25,27)(H,28,29)
InChIKeyQIGNVLBJNRIDDQ-UHFFFAOYSA-N
XLogP4.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The IUPAC name of 3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid (CID 45492103) is 3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The canonical SMILES for 3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid is CN1C(=O)C2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2Cl)c2cc(F)ccc21.
What is the InChIKey of 3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The InChIKey is QIGNVLBJNRIDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O4S/c1-26-14-7-6-10(24)8-12(14)22(21(26)30)9-15(27)25-17-16(11-4-2-3-5-13(11)23)18(20(28)29)31-19(17)22/h2-8H,9H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid has a molecular weight of 456.88 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5'-fluoro-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid is sourced from PubChem (CID 45492103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).