2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid

C21H14N2O4S — CID 42653565

IUPAC2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
SMILESO=C1CC2(C(=O)Nc3ccccc32)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C21H14N2O4S/c24-14-10-21(12-8-4-5-9-13(12)22-20(21)27)18-16(23-14)15(17(28-18)19(25)26)11-6-2-1-3-7-11/h1-9H,10H2,(H,22,27)(H,23,24)(H,25,26)
InChIKeyZBZPDQPAXPQNHB-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.69
Rot. Bonds2

About 2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid

2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid (PubChem CID 42653565) has the molecular formula C21H14N2O4S and a molecular weight of 390.42 g/mol. Its IUPAC name is 2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid.

Molecular Properties

Compound Name2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
PubChem CID42653565
Molecular FormulaC21H14N2O4S
Molecular Weight390.42 g/mol
Exact Mass390.07
IUPAC Name2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
SMILESO=C1CC2(C(=O)Nc3ccccc32)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C21H14N2O4S/c24-14-10-21(12-8-4-5-9-13(12)22-20(21)27)18-16(23-14)15(17(28-18)19(25)26)11-6-2-1-3-7-11/h1-9H,10H2,(H,22,27)(H,23,24)(H,25,26)
InChIKeyZBZPDQPAXPQNHB-UHFFFAOYSA-N
XLogP3.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid with MolForge

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Related Compounds

5-Oxo-3-phenyl-7-(thiophen-2-yl)-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16766770
5-Oxo-3,7-diphenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765633
7-(4-Hydroxyphenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765698
7-(3-Hydroxyphenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765699
3-(4-Fluorophenyl)-5-oxo-7-(thiophen-3-yl)-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765721
5-Oxo-3-phenyl-7-(thiophen-3-yl)-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16766075
5-Oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 42647427
6-fluoro-2,5'-dioxo-3'-phenyl-5',6'-dihydro-4'H-spiro[indoline-3,7'-thieno[3,2-b]pyridine]-2'-carboxylic acid
CID 42653429
3'-(2-fluorophenyl)-5-isopropyl-1-methyl-2,5'-dioxo-5',6'-dihydro-4'H-spiro[indoline-3,7'-thieno[3,2-b]pyridine]-2'-carboxylic acid
CID 45492787
7-(3-Fluorophenyl)-3-(4-methylphenyl)-5-oxo-4H,5H,6H,7H-thieno[3,2-B]pyridine-2-carboxylic acid
CID 53047058
5-Oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 42647426
7-(2,4-Difluorophenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 42647437

Frequently Asked Questions

What is the IUPAC name of 2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid?
The IUPAC name of 2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid (CID 42653565) is 2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid.
What is the SMILES notation for 2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid?
The canonical SMILES for 2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid is O=C1CC2(C(=O)Nc3ccccc32)c2sc(C(=O)O)c(-c3ccccc3)c2N1.
What is the InChIKey of 2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid?
The InChIKey is ZBZPDQPAXPQNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4S/c24-14-10-21(12-8-4-5-9-13(12)22-20(21)27)18-16(23-14)15(17(28-18)19(25)26)11-6-2-1-3-7-11/h1-9H,10H2,(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid?
2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid has a molecular weight of 390.42 g/mol, XLogP of 3.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid is sourced from PubChem (CID 42653565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).