(7S)-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 51718752

IUPAC(7S)-5'-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)[C@]2(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)/t24-/m1/s1
InChIKeyILLPNWZATCKLIW-XMMPIXPASA-N
MW464.93 g/mol
LogP4.93
Rot. Bonds4

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

(7S)-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 51718752) has the molecular formula C24H17ClN2O4S and a molecular weight of 464.93 g/mol. Its IUPAC name is (7S)-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 Name(7S)-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 CID51718752
Molecular FormulaC24H17ClN2O4S
Molecular Weight464.93 g/mol
Exact Mass464.06
IUPAC Name(7S)-5'-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)[C@]2(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)/t24-/m1/s1
InChIKeyILLPNWZATCKLIW-XMMPIXPASA-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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Related Compounds

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
5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
CID 45494095
3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
CID 42655274
1'-methyl-2',5-dioxo-3-phenyl-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
CID 42653428
(3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
CID 39313555
1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
CID 42653583
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
(4S)-5'-chloro-1-(2-methylphenyl)-1'-prop-2-enylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135940776
(7S)-3-(4-methoxyphenyl)-1'-methyl-2',5-dioxo-5'-propan-2-ylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
CID 51717136
(7S)-3-(2-chlorophenyl)-1',7'-dimethyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
CID 51721416
1-(3-chlorophenyl)-1'-prop-2-enylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135655268
1-(4-chlorophenyl)-5'-methyl-1'-prop-2-enylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135655591

Frequently Asked Questions

What is the IUPAC name of (7S)-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 (7S)-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 51718752) is (7S)-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 (7S)-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 (7S)-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)[C@]2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of (7S)-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-XMMPIXPASA-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)/t24-/m1/s1.
What are the key properties of (7S)-5'-chloro-2',5-dioxo-3-phenyl-1'-prop-2-enylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
(7S)-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 (7S)-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 51718752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).