1-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea

C30H34N4O3S — CID 90999722

About 1-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea

1-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea (PubChem CID 90999722) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is 1-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea
• PubChem CID: 90999722
• Molecular Formula: C30H34N4O3S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.24
• IUPAC Name: 1-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea
• SMILES: C#Cc1ccc2cc(N(CCCCN3CCN(C4=COC=C(CC5=CC=CCC5)O4)CC3)C(N)=O)sc2c1
• InChI: InChI=1S/C30H34N4O3S/c1-2-23-10-11-25-20-29(38-27(25)19-23)34(30(31)35)13-7-6-12-32-14-16-33(17-15-32)28-22-36-21-26(37-28)18-24-8-4-3-5-9-24/h1,3-4,8,10-11,19-22H,5-7,9,12-18H2,(H2,31,35)
• InChIKey: WWQDLPQNAHRVHW-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 71.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea?

The IUPAC name of 1-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea (CID 90999722) is 1-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea.

What is the SMILES notation for 1-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea?

The canonical SMILES for 1-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea is C#Cc1ccc2cc(N(CCCCN3CCN(C4=COC=C(CC5=CC=CCC5)O4)CC3)C(N)=O)sc2c1.

What is the InChIKey of 1-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea?

The InChIKey is WWQDLPQNAHRVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-2-23-10-11-25-20-29(38-27(25)19-23)34(30(31)35)13-7-6-12-32-14-16-33(17-15-32)28-22-36-21-26(37-28)18-24-8-4-3-5-9-24/h1,3-4,8,10-11,19-22H,5-7,9,12-18H2,(H2,31,35).

What are the key properties of 1-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea?

1-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea has a molecular weight of 530.69 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperazin-1-yl]butyl]-1-(6-ethynyl-1-benzothiophen-2-yl)urea is sourced from PubChem (CID 90999722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).