1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea

C29H40N6O4S — CID 59373556

About 1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea

1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea (PubChem CID 59373556) has the molecular formula C29H40N6O4S and a molecular weight of 568.74 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
• PubChem CID: 59373556
• Molecular Formula: C29H40N6O4S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.28
• IUPAC Name: 1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
• SMILES: CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)N=C(C)N(CCCOC)C3=O)CC1
• InChI: InChI=1S/C29H40N6O4S/c1-4-30-28(38)31-25-24(22-9-5-6-10-23(22)40-25)26(36)33-16-11-21(12-17-33)34-14-7-13-29(19-34)27(37)35(20(2)32-29)15-8-18-39-3/h5-6,9-10,21H,4,7-8,11-19H2,1-3H3,(H2,30,31,38)
• InChIKey: IYUHHGMMYJDLNH-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 106.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
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 1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?

The IUPAC name of 1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea (CID 59373556) is 1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea is CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)N=C(C)N(CCCOC)C3=O)CC1.

What is the InChIKey of 1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?

The InChIKey is IYUHHGMMYJDLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O4S/c1-4-30-28(38)31-25-24(22-9-5-6-10-23(22)40-25)26(36)33-16-11-21(12-17-33)34-14-7-13-29(19-34)27(37)35(20(2)32-29)15-8-18-39-3/h5-6,9-10,21H,4,7-8,11-19H2,1-3H3,(H2,30,31,38).

What are the key properties of 1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?

1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea has a molecular weight of 568.74 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[4-[3-(3-methoxypropyl)-2-methyl-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea is sourced from PubChem (CID 59373556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).