3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid

C25H21FN2O4S — CID 45492787

IUPAC3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
SMILESCC(C)c1ccc2c(c1)C1(CC(=O)Nc3c1sc(C(=O)O)c3-c1ccccc1F)C(=O)N2C
InChIInChI=1S/C25H21FN2O4S/c1-12(2)13-8-9-17-15(10-13)25(24(32)28(17)3)11-18(29)27-20-19(14-6-4-5-7-16(14)26)21(23(30)31)33-22(20)25/h4-10,12H,11H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyHVUBBMPBKQISHF-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.98
Rot. Bonds3

About 3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid

3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid (PubChem CID 45492787) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
PubChem CID45492787
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC Name3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
SMILESCC(C)c1ccc2c(c1)C1(CC(=O)Nc3c1sc(C(=O)O)c3-c1ccccc1F)C(=O)N2C
InChIInChI=1S/C25H21FN2O4S/c1-12(2)13-8-9-17-15(10-13)25(24(32)28(17)3)11-18(29)27-20-19(14-6-4-5-7-16(14)26)21(23(30)31)33-22(20)25/h4-10,12H,11H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyHVUBBMPBKQISHF-UHFFFAOYSA-N
XLogP4.98
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The IUPAC name of 3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid (CID 45492787) is 3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The canonical SMILES for 3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid is CC(C)c1ccc2c(c1)C1(CC(=O)Nc3c1sc(C(=O)O)c3-c1ccccc1F)C(=O)N2C.
What is the InChIKey of 3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The InChIKey is HVUBBMPBKQISHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c1-12(2)13-8-9-17-15(10-13)25(24(32)28(17)3)11-18(29)27-20-19(14-6-4-5-7-16(14)26)21(23(30)31)33-22(20)25/h4-10,12H,11H2,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid has a molecular weight of 464.52 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid is sourced from PubChem (CID 45492787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).