1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C28H28ClN3O5S — CID 22048197

About 1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 22048197) has the molecular formula C28H28ClN3O5S and a molecular weight of 554.07 g/mol. Its IUPAC name is 1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 22048197
• Molecular Formula: C28H28ClN3O5S
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.14
• IUPAC Name: 1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCC(C(=O)N2CCOCC2)C4)cc1
• InChI: InChI=1S/C28H28ClN3O5S/c1-36-18-5-2-16(3-6-18)24-25-19-7-4-17(28(35)31-10-12-37-13-11-31)14-21(19)38-27(25)30-20(26(24)29)15-32-22(33)8-9-23(32)34/h2-3,5-6,17H,4,7-15H2,1H3
• InChIKey: PVNJMXHMYHFZPV-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 89.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 22048197) is 1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is COc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCC(C(=O)N2CCOCC2)C4)cc1.

What is the InChIKey of 1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is PVNJMXHMYHFZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5S/c1-36-18-5-2-16(3-6-18)24-25-19-7-4-17(28(35)31-10-12-37-13-11-31)14-21(19)38-27(25)30-20(26(24)29)15-32-22(33)8-9-23(32)34/h2-3,5-6,17H,4,7-15H2,1H3.

What are the key properties of 1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 554.07 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-chloro-4-(4-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 22048197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).