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

C24H22ClN3O4S — CID 11540309

IUPAC3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCC(C(N)=O)C4)cc1
InChIInChI=1S/C24H22ClN3O4S/c1-32-14-5-2-12(3-6-14)20-21-15-7-4-13(23(26)31)10-17(15)33-24(21)27-16(22(20)25)11-28-18(29)8-9-19(28)30/h2-3,5-6,13H,4,7-11H2,1H3,(H2,26,31)
InChIKeyGXAVIBSGCHCPNF-UHFFFAOYSA-N
MW483.98 g/mol
LogP3.86
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-carboxamide

3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide (PubChem CID 11540309) has the molecular formula C24H22ClN3O4S and a molecular weight of 483.98 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-carboxamide.

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-carboxamide
PubChem CID11540309
Molecular FormulaC24H22ClN3O4S
Molecular Weight483.98 g/mol
Exact Mass483.10
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-carboxamide
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCC(C(N)=O)C4)cc1
InChIInChI=1S/C24H22ClN3O4S/c1-32-14-5-2-12(3-6-14)20-21-15-7-4-13(23(26)31)10-17(15)33-24(21)27-16(22(20)25)11-28-18(29)8-9-19(28)30/h2-3,5-6,13H,4,7-11H2,1H3,(H2,26,31)
InChIKeyGXAVIBSGCHCPNF-UHFFFAOYSA-N
XLogP3.86
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 53.86
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-carboxamide?
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-carboxamide (CID 11540309) 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-carboxamide.
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-carboxamide?
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-carboxamide is COc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCC(C(N)=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-carboxamide?
The InChIKey is GXAVIBSGCHCPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S/c1-32-14-5-2-12(3-6-14)20-21-15-7-4-13(23(26)31)10-17(15)33-24(21)27-16(22(20)25)11-28-18(29)8-9-19(28)30/h2-3,5-6,13H,4,7-11H2,1H3,(H2,26,31).
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-carboxamide?
3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxamide has a molecular weight of 483.98 g/mol, XLogP of 3.86, 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-carboxamide is sourced from PubChem (CID 11540309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).