3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid

C24H21ClN2O5S — CID 22048186

IUPAC3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCC(C(=O)O)C4)cc1
InChIInChI=1S/C24H21ClN2O5S/c1-32-14-5-2-12(3-6-14)20-21-15-7-4-13(24(30)31)10-17(15)33-23(21)26-16(22(20)25)11-27-18(28)8-9-19(27)29/h2-3,5-6,13H,4,7-11H2,1H3,(H,30,31)
InChIKeyOLBOVMHJYNSNJL-UHFFFAOYSA-N
MW484.96 g/mol
LogP4.46
Rot. Bonds5

About 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid

3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid (PubChem CID 22048186) has the molecular formula C24H21ClN2O5S and a molecular weight of 484.96 g/mol. Its IUPAC name is 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
PubChem CID22048186
Molecular FormulaC24H21ClN2O5S
Molecular Weight484.96 g/mol
Exact Mass484.09
IUPAC Name3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCC(C(=O)O)C4)cc1
InChIInChI=1S/C24H21ClN2O5S/c1-32-14-5-2-12(3-6-14)20-21-15-7-4-13(24(30)31)10-17(15)33-23(21)26-16(22(20)25)11-27-18(28)8-9-19(27)29/h2-3,5-6,13H,4,7-11H2,1H3,(H,30,31)
InChIKeyOLBOVMHJYNSNJL-UHFFFAOYSA-N
XLogP4.46
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
The IUPAC name of 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid (CID 22048186) is 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
The canonical SMILES for 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid is COc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCC(C(=O)O)C4)cc1.
What is the InChIKey of 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
The InChIKey is OLBOVMHJYNSNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5S/c1-32-14-5-2-12(3-6-14)20-21-15-7-4-13(24(30)31)10-17(15)33-23(21)26-16(22(20)25)11-27-18(28)8-9-19(27)29/h2-3,5-6,13H,4,7-11H2,1H3,(H,30,31).
What are the key properties of 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid?
3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid has a molecular weight of 484.96 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 22048186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).