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

C26H34FN3O4S — CID 93172282

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

3-tert-butyl-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 93172282) has the molecular formula C26H34FN3O4S and a molecular weight of 503.64 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
• PubChem CID: 93172282
• Molecular Formula: C26H34FN3O4S
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.23
• IUPAC Name: 3-tert-butyl-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
• SMILES: CC(C)(C)NC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@H]1CCCO1
• InChI: InChI=1S/C26H34FN3O4S/c1-26(2,3)28-25(32)29(15-20-8-5-12-33-20)16-24(31)30-11-9-23-21(10-13-35-23)22(30)17-34-19-7-4-6-18(27)14-19/h4,6-7,10,13-14,20,22H,5,8-9,11-12,15-17H2,1-3H3,(H,28,32)/t20-,22-/m1/s1
• InChIKey: CYJQGCHUBMCZTE-IFMALSPDSA-N
• XLogP: 4.38
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea (CID 93172282) is 3-tert-butyl-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea.

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

The canonical SMILES for 3-tert-butyl-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea is CC(C)(C)NC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@H]1CCCO1.

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

The InChIKey is CYJQGCHUBMCZTE-IFMALSPDSA-N. The full InChI is InChI=1S/C26H34FN3O4S/c1-26(2,3)28-25(32)29(15-20-8-5-12-33-20)16-24(31)30-11-9-23-21(10-13-35-23)22(30)17-34-19-7-4-6-18(27)14-19/h4,6-7,10,13-14,20,22H,5,8-9,11-12,15-17H2,1-3H3,(H,28,32)/t20-,22-/m1/s1.

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

3-tert-butyl-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 503.64 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 93172282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).