3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

C28H41N3O4S — CID 46012451

About 3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (PubChem CID 46012451) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• PubChem CID: 46012451
• Molecular Formula: C28H41N3O4S
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.28
• IUPAC Name: 3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C28H41N3O4S/c1-20(2)21-8-10-22(11-9-21)35-19-24-23-13-17-36-25(23)12-15-31(24)26(32)18-30(14-7-16-34-6)27(33)29-28(3,4)5/h8-11,13,17,20,24H,7,12,14-16,18-19H2,1-6H3,(H,29,33)
• InChIKey: BQLNULFXFCGMNL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

The IUPAC name of 3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (CID 46012451) is 3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

What is the SMILES notation for 3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

The canonical SMILES for 3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is COCCCN(CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1)C(=O)NC(C)(C)C.

What is the InChIKey of 3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

The InChIKey is BQLNULFXFCGMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-20(2)21-8-10-22(11-9-21)35-19-24-23-13-17-36-25(23)12-15-31(24)26(32)18-30(14-7-16-34-6)27(33)29-28(3,4)5/h8-11,13,17,20,24H,7,12,14-16,18-19H2,1-6H3,(H,29,33).

What are the key properties of 3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea has a molecular weight of 515.72 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-(3-methoxypropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is sourced from PubChem (CID 46012451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).