methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate

C26H26BrN3O7S2 — CID 69102126

About methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate (PubChem CID 69102126) has the molecular formula C26H26BrN3O7S2 and a molecular weight of 636.55 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate
• PubChem CID: 69102126
• Molecular Formula: C26H26BrN3O7S2
• Molecular Weight: 636.55 g/mol
• Exact Mass: 635.04
• IUPAC Name: methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)c(Br)c1OCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H26BrN3O7S2/c1-26(2,3)37-25(32)29-13-15-36-20-19(27)21(38-22(20)24(31)35-4)17-10-12-28-23-18(17)11-14-30(23)39(33,34)16-8-6-5-7-9-16/h5-12,14H,13,15H2,1-4H3,(H,29,32)
• InChIKey: DPYHCACLKYGCCM-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 125.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.55
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
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-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate (CID 69102126) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)c(Br)c1OCCNC(=O)OC(C)(C)C.

What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate?

The InChIKey is DPYHCACLKYGCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O7S2/c1-26(2,3)37-25(32)29-13-15-36-20-19(27)21(38-22(20)24(31)35-4)17-10-12-28-23-18(17)11-14-30(23)39(33,34)16-8-6-5-7-9-16/h5-12,14H,13,15H2,1-4H3,(H,29,32).

What are the key properties of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate?

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate has a molecular weight of 636.55 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromo-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 69102126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).