(3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid

C22H15ClN2O5S — CID 39313555

IUPAC(3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@]32C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H15ClN2O5S/c1-30-12-5-2-10(3-6-12)16-17-19(31-18(16)20(27)28)22(9-15(26)25-17)13-8-11(23)4-7-14(13)24-21(22)29/h2-8H,9H2,1H3,(H,24,29)(H,25,26)(H,27,28)/t22-/m1/s1
InChIKeyLGCOMLXNYITNRK-JOCHJYFZSA-N
MW454.89 g/mol
LogP4.36
Rot. Bonds3

About (3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid

(3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid (PubChem CID 39313555) has the molecular formula C22H15ClN2O5S and a molecular weight of 454.89 g/mol. Its IUPAC name is (3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
PubChem CID39313555
Molecular FormulaC22H15ClN2O5S
Molecular Weight454.89 g/mol
Exact Mass454.04
IUPAC Name(3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@]32C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H15ClN2O5S/c1-30-12-5-2-10(3-6-12)16-17-19(31-18(16)20(27)28)22(9-15(26)25-17)13-8-11(23)4-7-14(13)24-21(22)29/h2-8H,9H2,1H3,(H,24,29)(H,25,26)(H,27,28)/t22-/m1/s1
InChIKeyLGCOMLXNYITNRK-JOCHJYFZSA-N
XLogP4.36
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid with MolForge

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Related Compounds

5-chloro-2,5'-dioxo-3'-phenylspiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
CID 45494095
6-fluoro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid
CID 45495219
(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
3-(4-chlorophenyl)-1'-methyl-2',5-dioxospiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
CID 42655274
(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
(7R)-7-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061283
3-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046996
(7R)-3-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060949
(3R)-3-[2-amino-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]-5-chloro-3-hydroxy-1H-indol-2-one
CID 2380906
7-(2-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047190
1',7'-dimethyl-2',5-dioxo-3-phenylspiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indole]-2-carboxylic acid
CID 42653583

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid?
The IUPAC name of (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) is (3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid.
What is the SMILES notation for (3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid?
The canonical SMILES for (3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid is COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@]32C(=O)Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of (3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid?
The InChIKey is LGCOMLXNYITNRK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H15ClN2O5S/c1-30-12-5-2-10(3-6-12)16-17-19(31-18(16)20(27)28)22(9-15(26)25-17)13-8-11(23)4-7-14(13)24-21(22)29/h2-8H,9H2,1H3,(H,24,29)(H,25,26)(H,27,28)/t22-/m1/s1.
What are the key properties of (3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid?
(3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid has a molecular weight of 454.89 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-3'-(4-methoxyphenyl)-2,5'-dioxospiro[1H-indole-3,7'-4,6-dihydrothieno[3,2-b]pyridine]-2'-carboxylic acid is sourced from PubChem (CID 39313555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).