3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol

C31H29ClN4O5S2 — CID 67002707

About 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol

3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol (PubChem CID 67002707) has the molecular formula C31H29ClN4O5S2 and a molecular weight of 637.18 g/mol. Its IUPAC name is 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol.

Molecular Properties

• Compound Name: 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol
• PubChem CID: 67002707
• Molecular Formula: C31H29ClN4O5S2
• Molecular Weight: 637.18 g/mol
• Exact Mass: 636.13
• IUPAC Name: 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3ccc(CN4CCOCC4)cc3)cc3c(-c4cnc(C5(O)COC5)s4)c(Cl)cnc32)cc1
• InChI: InChI=1S/C31H29ClN4O5S2/c1-20-2-8-23(9-3-20)43(38,39)36-26(22-6-4-21(5-7-22)17-35-10-12-40-13-11-35)14-24-28(25(32)15-33-29(24)36)27-16-34-30(42-27)31(37)18-41-19-31/h2-9,14-16,37H,10-13,17-19H2,1H3
• InChIKey: PINPIGUWVYGKHN-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.18
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol?

The IUPAC name of 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol (CID 67002707) is 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol.

What is the SMILES notation for 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol?

The canonical SMILES for 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol is Cc1ccc(S(=O)(=O)n2c(-c3ccc(CN4CCOCC4)cc3)cc3c(-c4cnc(C5(O)COC5)s4)c(Cl)cnc32)cc1.

What is the InChIKey of 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol?

The InChIKey is PINPIGUWVYGKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O5S2/c1-20-2-8-23(9-3-20)43(38,39)36-26(22-6-4-21(5-7-22)17-35-10-12-40-13-11-35)14-24-28(25(32)15-33-29(24)36)27-16-34-30(42-27)31(37)18-41-19-31/h2-9,14-16,37H,10-13,17-19H2,1H3.

What are the key properties of 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol?

3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol has a molecular weight of 637.18 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]oxetan-3-ol is sourced from PubChem (CID 67002707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).