3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid

C22H15ClN2O4S — CID 42655274

IUPAC3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
SMILESCN1C(=O)C2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H15ClN2O4S/c1-25-14-5-3-2-4-13(14)22(21(25)29)10-15(26)24-17-16(11-6-8-12(23)9-7-11)18(20(27)28)30-19(17)22/h2-9H,10H2,1H3,(H,24,26)(H,27,28)
InChIKeyXHNZWYOLENUNSY-UHFFFAOYSA-N
MW438.89 g/mol
LogP4.37
Rot. Bonds2

About 3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid

3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid (PubChem CID 42655274) has the molecular formula C22H15ClN2O4S and a molecular weight of 438.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
PubChem CID42655274
Molecular FormulaC22H15ClN2O4S
Molecular Weight438.89 g/mol
Exact Mass438.04
IUPAC Name3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
SMILESCN1C(=O)C2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H15ClN2O4S/c1-25-14-5-3-2-4-13(14)22(21(25)29)10-15(26)24-17-16(11-6-8-12(23)9-7-11)18(20(27)28)30-19(17)22/h2-9H,10H2,1H3,(H,24,26)(H,27,28)
InChIKeyXHNZWYOLENUNSY-UHFFFAOYSA-N
XLogP4.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
(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
5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
CID 45494095
(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
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
(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
(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
(7S)-3,7-bis(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060942
6-fluoro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
CID 45495219
3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046951

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid (CID 42655274) is 3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid is CN1C(=O)C2(CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
The InChIKey is XHNZWYOLENUNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O4S/c1-25-14-5-3-2-4-13(14)22(21(25)29)10-15(26)24-17-16(11-6-8-12(23)9-7-11)18(20(27)28)30-19(17)22/h2-9H,10H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid?
3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid has a molecular weight of 438.89 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid is sourced from PubChem (CID 42655274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).