6-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

C27H23ClN4O3S — CID 138610015

About 6-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 138610015) has the molecular formula C27H23ClN4O3S and a molecular weight of 519.03 g/mol. Its IUPAC name is 6-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

• Compound Name: 6-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
• PubChem CID: 138610015
• Molecular Formula: C27H23ClN4O3S
• Molecular Weight: 519.03 g/mol
• Exact Mass: 518.12
• IUPAC Name: 6-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)c5cccnc5C4=O)sc23)c1O[C@H]1CCCNC1
• InChI: InChI=1S/C27H23ClN4O3S/c1-15-10-16(28)11-21(24(15)35-17-4-2-7-29-13-17)19-6-9-30-22-12-18(36-25(19)22)14-32-26(33)20-5-3-8-31-23(20)27(32)34/h3,5-6,8-12,17,29H,2,4,7,13-14H2,1H3/t17-/m0/s1
• InChIKey: UUNXQVKORXILEU-KRWDZBQOSA-N
• XLogP: 5.25
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.03
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
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 6-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?

The IUPAC name of 6-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 138610015) is 6-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

What is the SMILES notation for 6-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?

The canonical SMILES for 6-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)c5cccnc5C4=O)sc23)c1O[C@H]1CCCNC1.

What is the InChIKey of 6-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?

The InChIKey is UUNXQVKORXILEU-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H23ClN4O3S/c1-15-10-16(28)11-21(24(15)35-17-4-2-7-29-13-17)19-6-9-30-22-12-18(36-25(19)22)14-32-26(33)20-5-3-8-31-23(20)27(32)34/h3,5-6,8-12,17,29H,2,4,7,13-14H2,1H3/t17-/m0/s1.

What are the key properties of 6-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?

6-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 519.03 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[7-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 138610015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).