iodo 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate

C20H16IN5O3S — CID 134446740

About iodo 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate

iodo 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate (PubChem CID 134446740) has the molecular formula C20H16IN5O3S and a molecular weight of 533.35 g/mol. Its IUPAC name is iodo 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: iodo 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate
• PubChem CID: 134446740
• Molecular Formula: C20H16IN5O3S
• Molecular Weight: 533.35 g/mol
• Exact Mass: 533.00
• IUPAC Name: iodo 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate
• SMILES: O=C(OI)c1cc(-c2cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc23)cs1
• InChI: InChI=1S/C20H16IN5O3S/c21-29-20(27)16-9-12(11-30-16)14-10-17(26-5-7-28-8-6-26)24-18-13(14)1-3-22-19(18)15-2-4-23-25-15/h1-4,9-11H,5-8H2,(H,23,25)
• InChIKey: AQBWGZWFWQPEDX-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.35
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iodo 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate?

The IUPAC name of iodo 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate (CID 134446740) is iodo 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate.

What is the SMILES notation for iodo 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate?

The canonical SMILES for iodo 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate is O=C(OI)c1cc(-c2cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc23)cs1.

What is the InChIKey of iodo 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate?

The InChIKey is AQBWGZWFWQPEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN5O3S/c21-29-20(27)16-9-12(11-30-16)14-10-17(26-5-7-28-8-6-26)24-18-13(14)1-3-22-19(18)15-2-4-23-25-15/h1-4,9-11H,5-8H2,(H,23,25).

What are the key properties of iodo 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate?

iodo 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate has a molecular weight of 533.35 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for iodo 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 134446740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).