3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea

C26H27ClN4O4S — CID 16718744

About 3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea

3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea (PubChem CID 16718744) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is 3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea.

Molecular Properties

• Compound Name: 3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea
• PubChem CID: 16718744
• Molecular Formula: C26H27ClN4O4S
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.14
• IUPAC Name: 3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea
• SMILES: CCN(CC)C(=O)NCCOc1ccc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1OC
• InChI: InChI=1S/C26H27ClN4O4S/c1-4-30(5-2)26(33)28-12-13-35-21-11-10-19(14-22(21)34-3)31-16-29-20-15-23(36-24(20)25(31)32)17-6-8-18(27)9-7-17/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,28,33)
• InChIKey: XOAAIBFGRAVKSU-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea?

The IUPAC name of 3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea (CID 16718744) is 3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea.

What is the SMILES notation for 3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea?

The canonical SMILES for 3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea is CCN(CC)C(=O)NCCOc1ccc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1OC.

What is the InChIKey of 3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea?

The InChIKey is XOAAIBFGRAVKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c1-4-30(5-2)26(33)28-12-13-35-21-11-10-19(14-22(21)34-3)31-16-29-20-15-23(36-24(20)25(31)32)17-6-8-18(27)9-7-17/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,28,33).

What are the key properties of 3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea?

3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea has a molecular weight of 527.05 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea is sourced from PubChem (CID 16718744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).