1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea

C25H27N3O3S2 — CID 138564678

About 1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea

1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea (PubChem CID 138564678) has the molecular formula C25H27N3O3S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea
• PubChem CID: 138564678
• Molecular Formula: C25H27N3O3S2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.15
• IUPAC Name: 1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea
• SMILES: COc1cccc(-c2sc3c(c2CNC(=O)Nc2sc4c(c2C=O)CCCC4)CCNC3)c1
• InChI: InChI=1S/C25H27N3O3S2/c1-31-16-6-4-5-15(11-16)23-19(18-9-10-26-13-22(18)32-23)12-27-25(30)28-24-20(14-29)17-7-2-3-8-21(17)33-24/h4-6,11,14,26H,2-3,7-10,12-13H2,1H3,(H2,27,28,30)
• InChIKey: OZJHOHIEVFTKHY-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea?

The IUPAC name of 1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea (CID 138564678) is 1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea.

What is the SMILES notation for 1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea?

The canonical SMILES for 1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea is COc1cccc(-c2sc3c(c2CNC(=O)Nc2sc4c(c2C=O)CCCC4)CCNC3)c1.

What is the InChIKey of 1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea?

The InChIKey is OZJHOHIEVFTKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S2/c1-31-16-6-4-5-15(11-16)23-19(18-9-10-26-13-22(18)32-23)12-27-25(30)28-24-20(14-29)17-7-2-3-8-21(17)33-24/h4-6,11,14,26H,2-3,7-10,12-13H2,1H3,(H2,27,28,30).

What are the key properties of 1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea?

1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea has a molecular weight of 481.64 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[2-(3-methoxyphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methyl]urea is sourced from PubChem (CID 138564678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).