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

C21H13ClN2O4S — CID 45494095

IUPAC5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
SMILESO=C1CC2(C(=O)Nc3ccc(Cl)cc32)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C21H13ClN2O4S/c22-11-6-7-13-12(8-11)21(20(28)23-13)9-14(25)24-16-15(10-4-2-1-3-5-10)17(19(26)27)29-18(16)21/h1-8H,9H2,(H,23,28)(H,24,25)(H,26,27)
InChIKeyVTOMFCGUGZMQQS-UHFFFAOYSA-N
MW424.87 g/mol
LogP4.35
Rot. Bonds2

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

5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid (PubChem CID 45494095) has the molecular formula C21H13ClN2O4S and a molecular weight of 424.87 g/mol. Its IUPAC name is 5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
PubChem CID45494095
Molecular FormulaC21H13ClN2O4S
Molecular Weight424.87 g/mol
Exact Mass424.03
IUPAC Name5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
SMILESO=C1CC2(C(=O)Nc3ccc(Cl)cc32)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C21H13ClN2O4S/c22-11-6-7-13-12(8-11)21(20(28)23-13)9-14(25)24-16-15(10-4-2-1-3-5-10)17(19(26)27)29-18(16)21/h1-8H,9H2,(H,23,28)(H,24,25)(H,26,27)
InChIKeyVTOMFCGUGZMQQS-UHFFFAOYSA-N
XLogP4.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid?
The IUPAC name of 5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid (CID 45494095) is 5-chloro-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 5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid?
The canonical SMILES for 5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid is O=C1CC2(C(=O)Nc3ccc(Cl)cc32)c2sc(C(=O)O)c(-c3ccccc3)c2N1.
What is the InChIKey of 5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid?
The InChIKey is VTOMFCGUGZMQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O4S/c22-11-6-7-13-12(8-11)21(20(28)23-13)9-14(25)24-16-15(10-4-2-1-3-5-10)17(19(26)27)29-18(16)21/h1-8H,9H2,(H,23,28)(H,24,25)(H,26,27).
What are the key properties of 5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid?
5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid has a molecular weight of 424.87 g/mol, XLogP of 4.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid is sourced from PubChem (CID 45494095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).