1-(4-iodophenyl)-3-[3-(nitrosomethyl)-6-(3-phenylmethoxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]urea

C25H27IN4O3S — CID 134286178

About 1-(4-iodophenyl)-3-[3-(nitrosomethyl)-6-(3-phenylmethoxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]urea

1-(4-iodophenyl)-3-[3-(nitrosomethyl)-6-(3-phenylmethoxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]urea (PubChem CID 134286178) has the molecular formula C25H27IN4O3S and a molecular weight of 590.49 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-[3-(nitrosomethyl)-6-(3-phenylmethoxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]urea.

Molecular Properties

• Compound Name: 1-(4-iodophenyl)-3-[3-(nitrosomethyl)-6-(3-phenylmethoxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]urea
• PubChem CID: 134286178
• Molecular Formula: C25H27IN4O3S
• Molecular Weight: 590.49 g/mol
• Exact Mass: 590.08
• IUPAC Name: 1-(4-iodophenyl)-3-[3-(nitrosomethyl)-6-(3-phenylmethoxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]urea
• SMILES: O=NCc1c(NC(=O)Nc2ccc(I)cc2)sc2c1CCN(CCCOCc1ccccc1)C2
• InChI: InChI=1S/C25H27IN4O3S/c26-19-7-9-20(10-8-19)28-25(31)29-24-22(15-27-32)21-11-13-30(16-23(21)34-24)12-4-14-33-17-18-5-2-1-3-6-18/h1-3,5-10H,4,11-17H2,(H2,28,29,31)
• InChIKey: HNYVNBGYUVZWRQ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.49
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-[3-(nitrosomethyl)-6-(3-phenylmethoxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]urea?

The IUPAC name of 1-(4-iodophenyl)-3-[3-(nitrosomethyl)-6-(3-phenylmethoxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]urea (CID 134286178) is 1-(4-iodophenyl)-3-[3-(nitrosomethyl)-6-(3-phenylmethoxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]urea.

What is the SMILES notation for 1-(4-iodophenyl)-3-[3-(nitrosomethyl)-6-(3-phenylmethoxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]urea?

The canonical SMILES for 1-(4-iodophenyl)-3-[3-(nitrosomethyl)-6-(3-phenylmethoxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]urea is O=NCc1c(NC(=O)Nc2ccc(I)cc2)sc2c1CCN(CCCOCc1ccccc1)C2.

What is the InChIKey of 1-(4-iodophenyl)-3-[3-(nitrosomethyl)-6-(3-phenylmethoxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]urea?

The InChIKey is HNYVNBGYUVZWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27IN4O3S/c26-19-7-9-20(10-8-19)28-25(31)29-24-22(15-27-32)21-11-13-30(16-23(21)34-24)12-4-14-33-17-18-5-2-1-3-6-18/h1-3,5-10H,4,11-17H2,(H2,28,29,31).

What are the key properties of 1-(4-iodophenyl)-3-[3-(nitrosomethyl)-6-(3-phenylmethoxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]urea?

1-(4-iodophenyl)-3-[3-(nitrosomethyl)-6-(3-phenylmethoxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]urea has a molecular weight of 590.49 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-iodophenyl)-3-[3-(nitrosomethyl)-6-(3-phenylmethoxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]urea is sourced from PubChem (CID 134286178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).