3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide

C27H28N6O2S2 — CID 155555249

About 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide

3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155555249) has the molecular formula C27H28N6O2S2 and a molecular weight of 532.70 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
• PubChem CID: 155555249
• Molecular Formula: C27H28N6O2S2
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.17
• IUPAC Name: 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
• SMILES: COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccnc5[nH]ccc45)cc3s1)CCNC2
• InChI: InChI=1S/C27H28N6O2S2/c1-35-13-12-28-9-7-23(34)33-27-24(19-4-8-29-15-22(19)37-27)26-32-20-3-2-16(14-21(20)36-26)17-5-10-30-25-18(17)6-11-31-25/h2-3,5-6,10-11,14,28-29H,4,7-9,12-13,15H2,1H3,(H,30,31)(H,33,34)
• InChIKey: RJJPZKPJJXFMBJ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 103.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

The IUPAC name of 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155555249) is 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.

What is the SMILES notation for 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

The canonical SMILES for 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccnc5[nH]ccc45)cc3s1)CCNC2.

What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

The InChIKey is RJJPZKPJJXFMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S2/c1-35-13-12-28-9-7-23(34)33-27-24(19-4-8-29-15-22(19)37-27)26-32-20-3-2-16(14-21(20)36-26)17-5-10-30-25-18(17)6-11-31-25/h2-3,5-6,10-11,14,28-29H,4,7-9,12-13,15H2,1H3,(H,30,31)(H,33,34).

What are the key properties of 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?

3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 532.70 g/mol, XLogP of 4.78, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethylamino)-N-[3-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155555249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).