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

C26H36FN3O3S — CID 93172434

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

3-tert-butyl-1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea (PubChem CID 93172434) has the molecular formula C26H36FN3O3S and a molecular weight of 489.66 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea
• PubChem CID: 93172434
• Molecular Formula: C26H36FN3O3S
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.25
• IUPAC Name: 3-tert-butyl-1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea
• SMILES: CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C26H36FN3O3S/c1-6-18(2)15-29(25(32)28-26(3,4)5)16-24(31)30-13-11-23-21(12-14-34-23)22(30)17-33-20-9-7-19(27)8-10-20/h7-10,12,14,18,22H,6,11,13,15-17H2,1-5H3,(H,28,32)/t18-,22-/m0/s1
• InChIKey: NVELJJXUWTXRIS-AVRDEDQJSA-N
• XLogP: 5.25
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea (CID 93172434) is 3-tert-butyl-1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea.

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

The canonical SMILES for 3-tert-butyl-1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea is CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)NC(C)(C)C.

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

The InChIKey is NVELJJXUWTXRIS-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H36FN3O3S/c1-6-18(2)15-29(25(32)28-26(3,4)5)16-24(31)30-13-11-23-21(12-14-34-23)22(30)17-33-20-9-7-19(27)8-10-20/h7-10,12,14,18,22H,6,11,13,15-17H2,1-5H3,(H,28,32)/t18-,22-/m0/s1.

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

3-tert-butyl-1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea has a molecular weight of 489.66 g/mol, XLogP of 5.25, 8 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-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea is sourced from PubChem (CID 93172434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).