methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate

C27H29N5O4S2 — CID 155148107

About methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate

methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate (PubChem CID 155148107) has the molecular formula C27H29N5O4S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate
• PubChem CID: 155148107
• Molecular Formula: C27H29N5O4S2
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.17
• IUPAC Name: methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate
• SMILES: COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C(=O)OC)nc4)ccc3s1)CCNC2
• InChI: InChI=1S/C27H29N5O4S2/c1-35-12-11-28-10-8-23(33)32-26-24(18-7-9-29-15-22(18)38-26)25-31-20-13-16(4-6-21(20)37-25)17-3-5-19(30-14-17)27(34)36-2/h3-6,13-14,28-29H,7-12,15H2,1-2H3,(H,32,33)
• InChIKey: AAORHZFGEVHJIL-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate (CID 155148107) is methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C(=O)OC)nc4)ccc3s1)CCNC2.

What is the InChIKey of methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate?

The InChIKey is AAORHZFGEVHJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S2/c1-35-12-11-28-10-8-23(33)32-26-24(18-7-9-29-15-22(18)38-26)25-31-20-13-16(4-6-21(20)37-25)17-3-5-19(30-14-17)27(34)36-2/h3-6,13-14,28-29H,7-12,15H2,1-2H3,(H,32,33).

What are the key properties of methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate?

methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate has a molecular weight of 551.69 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 155148107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).