5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid

C24H17ClN2O4S — CID 45492708

IUPAC5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
SMILESC=CCN1C(=O)C2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C24H17ClN2O4S/c1-2-10-27-16-9-8-14(25)11-15(16)24(23(27)31)12-17(28)26-19-18(13-6-4-3-5-7-13)20(22(29)30)32-21(19)24/h2-9,11H,1,10,12H2,(H,26,28)(H,29,30)
InChIKeyILLPNWZATCKLIW-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.93
Rot. Bonds4

About 5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid

5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid (PubChem CID 45492708) has the molecular formula C24H17ClN2O4S and a molecular weight of 464.93 g/mol. Its IUPAC name is 5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid.

Molecular Properties

Compound Name5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
PubChem CID45492708
Molecular FormulaC24H17ClN2O4S
Molecular Weight464.93 g/mol
Exact Mass464.06
IUPAC Name5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
SMILESC=CCN1C(=O)C2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C24H17ClN2O4S/c1-2-10-27-16-9-8-14(25)11-15(16)24(23(27)31)12-17(28)26-19-18(13-6-4-3-5-7-13)20(22(29)30)32-21(19)24/h2-9,11H,1,10,12H2,(H,26,28)(H,29,30)
InChIKeyILLPNWZATCKLIW-UHFFFAOYSA-N
XLogP4.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The IUPAC name of 5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid (CID 45492708) is 5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid.
What is the SMILES notation for 5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The canonical SMILES for 5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid is C=CCN1C(=O)C2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The InChIKey is ILLPNWZATCKLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O4S/c1-2-10-27-16-9-8-14(25)11-15(16)24(23(27)31)12-17(28)26-19-18(13-6-4-3-5-7-13)20(22(29)30)32-21(19)24/h2-9,11H,1,10,12H2,(H,26,28)(H,29,30).
What are the key properties of 5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid has a molecular weight of 464.93 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid is sourced from PubChem (CID 45492708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).