1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea;6-(methylamino)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbaldehyde;N-methylformamide

C29H37N5O6S — CID 143739727

About 1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea;6-(methylamino)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbaldehyde;N-methylformamide

1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea;6-(methylamino)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbaldehyde;N-methylformamide (PubChem CID 143739727) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is 1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea;6-(methylamino)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbaldehyde;N-methylformamide.

Molecular Properties

• Compound Name: 1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea;6-(methylamino)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbaldehyde;N-methylformamide
• PubChem CID: 143739727
• Molecular Formula: C29H37N5O6S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.25
• IUPAC Name: 1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea;6-(methylamino)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbaldehyde;N-methylformamide
• SMILES: CNC(=O)Nc1sc2c(OC)cccc2c1C.CNC=O.CNc1ccc2c(c1)C(=O)CC1(CCN(C=O)CC1)O2
• InChI: InChI=1S/C15H18N2O3.C12H14N2O2S.C2H5NO/c1-16-11-2-3-14-12(8-11)13(19)9-15(20-14)4-6-17(10-18)7-5-15;1-7-8-5-4-6-9(16-3)10(8)17-11(7)14-12(15)13-2;1-3-2-4/h2-3,8,10,16H,4-7,9H2,1H3;4-6H,1-3H3,(H2,13,14,15);2H,1H3,(H,3,4)
• InChIKey: DZIOKRHJBHOUKD-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 138.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea;6-(methylamino)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbaldehyde;N-methylformamide?

The IUPAC name of 1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea;6-(methylamino)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbaldehyde;N-methylformamide (CID 143739727) is 1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea;6-(methylamino)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbaldehyde;N-methylformamide.

What is the SMILES notation for 1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea;6-(methylamino)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbaldehyde;N-methylformamide?

The canonical SMILES for 1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea;6-(methylamino)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbaldehyde;N-methylformamide is CNC(=O)Nc1sc2c(OC)cccc2c1C.CNC=O.CNc1ccc2c(c1)C(=O)CC1(CCN(C=O)CC1)O2.

What is the InChIKey of 1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea;6-(methylamino)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbaldehyde;N-methylformamide?

The InChIKey is DZIOKRHJBHOUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3.C12H14N2O2S.C2H5NO/c1-16-11-2-3-14-12(8-11)13(19)9-15(20-14)4-6-17(10-18)7-5-15;1-7-8-5-4-6-9(16-3)10(8)17-11(7)14-12(15)13-2;1-3-2-4/h2-3,8,10,16H,4-7,9H2,1H3;4-6H,1-3H3,(H2,13,14,15);2H,1H3,(H,3,4).

What are the key properties of 1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea;6-(methylamino)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbaldehyde;N-methylformamide?

1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea;6-(methylamino)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbaldehyde;N-methylformamide has a molecular weight of 583.71 g/mol, XLogP of 4.02, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea;6-(methylamino)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbaldehyde;N-methylformamide is sourced from PubChem (CID 143739727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).