1-[3-[7-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea

C32H33N3O5S — CID 143739899

About 1-[3-[7-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea

1-[3-[7-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea (PubChem CID 143739899) has the molecular formula C32H33N3O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is 1-[3-[7-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[3-[7-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea
• PubChem CID: 143739899
• Molecular Formula: C32H33N3O5S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.21
• IUPAC Name: 1-[3-[7-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea
• SMILES: C=C/C=C(\C=C)COc1ccc2c(c1)OC1(CCN(C(=O)c3c(NC(=O)NCC)sc4ccccc34)CC1)CC2=O
• InChI: InChI=1S/C32H33N3O5S/c1-4-9-21(5-2)20-39-22-12-13-23-25(36)19-32(40-26(23)18-22)14-16-35(17-15-32)30(37)28-24-10-7-8-11-27(24)41-29(28)34-31(38)33-6-3/h4-5,7-13,18H,1-2,6,14-17,19-20H2,3H3,(H2,33,34,38)/b21-9+
• InChIKey: QKZUAHHPBZIPLG-ZVBGSRNCSA-N
• XLogP: 6.36
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea?

The IUPAC name of 1-[3-[7-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea (CID 143739899) is 1-[3-[7-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea.

What is the SMILES notation for 1-[3-[7-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea?

The canonical SMILES for 1-[3-[7-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea is C=C/C=C(\C=C)COc1ccc2c(c1)OC1(CCN(C(=O)c3c(NC(=O)NCC)sc4ccccc34)CC1)CC2=O.

What is the InChIKey of 1-[3-[7-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea?

The InChIKey is QKZUAHHPBZIPLG-ZVBGSRNCSA-N. The full InChI is InChI=1S/C32H33N3O5S/c1-4-9-21(5-2)20-39-22-12-13-23-25(36)19-32(40-26(23)18-22)14-16-35(17-15-32)30(37)28-24-10-7-8-11-27(24)41-29(28)34-31(38)33-6-3/h4-5,7-13,18H,1-2,6,14-17,19-20H2,3H3,(H2,33,34,38)/b21-9+.

What are the key properties of 1-[3-[7-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea?

1-[3-[7-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea has a molecular weight of 571.70 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea is sourced from PubChem (CID 143739899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).