3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea

C26H37N3O3S — CID 46012678

About 3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea

3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea (PubChem CID 46012678) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea
• PubChem CID: 46012678
• Molecular Formula: C26H37N3O3S
• Molecular Weight: 471.67 g/mol
• Exact Mass: 471.26
• IUPAC Name: 3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea
• SMILES: Cc1ccc(OCC2c3ccsc3CCN2C(=O)CN(CC(C)C)C(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C26H37N3O3S/c1-18(2)15-28(25(31)27-26(4,5)6)16-24(30)29-13-11-23-21(12-14-33-23)22(29)17-32-20-9-7-19(3)8-10-20/h7-10,12,14,18,22H,11,13,15-17H2,1-6H3,(H,27,31)
• InChIKey: AVQVQUHQQSDUIC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.67
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea?

The IUPAC name of 3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea (CID 46012678) is 3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea.

What is the SMILES notation for 3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea?

The canonical SMILES for 3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea is Cc1ccc(OCC2c3ccsc3CCN2C(=O)CN(CC(C)C)C(=O)NC(C)(C)C)cc1.

What is the InChIKey of 3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea?

The InChIKey is AVQVQUHQQSDUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-18(2)15-28(25(31)27-26(4,5)6)16-24(30)29-13-11-23-21(12-14-33-23)22(29)17-32-20-9-7-19(3)8-10-20/h7-10,12,14,18,22H,11,13,15-17H2,1-6H3,(H,27,31).

What are the key properties of 3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea?

3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea has a molecular weight of 471.67 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 46012678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).