methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate

C25H24N4O3S — CID 123424399

About methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate

methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate (PubChem CID 123424399) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate
• PubChem CID: 123424399
• Molecular Formula: C25H24N4O3S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.16
• IUPAC Name: methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate
• SMILES: [H]/N=C(\C)C(C(C)=O)c1cnc2c(-c3ccc(C(=O)OC)s3)cn([C@@H](C)c3ccccn3)c2c1
• InChI: InChI=1S/C25H24N4O3S/c1-14(26)23(16(3)30)17-11-20-24(28-12-17)18(21-8-9-22(33-21)25(31)32-4)13-29(20)15(2)19-7-5-6-10-27-19/h5-13,15,23,26H,1-4H3/b26-14+/t15-,23?/m0/s1
• InChIKey: GEOPLUKEECZGJT-BENGOYTKSA-N
• XLogP: 5.27
• TPSA: 97.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate (CID 123424399) is methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate is [H]/N=C(\C)C(C(C)=O)c1cnc2c(-c3ccc(C(=O)OC)s3)cn([C@@H](C)c3ccccn3)c2c1.

What is the InChIKey of methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate?

The InChIKey is GEOPLUKEECZGJT-BENGOYTKSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-14(26)23(16(3)30)17-11-20-24(28-12-17)18(21-8-9-22(33-21)25(31)32-4)13-29(20)15(2)19-7-5-6-10-27-19/h5-13,15,23,26H,1-4H3/b26-14+/t15-,23?/m0/s1.

What are the key properties of methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate?

methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 123424399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).