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

C24H32FN3O3S — CID 93172302

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

3-ethyl-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea (PubChem CID 93172302) has the molecular formula C24H32FN3O3S and a molecular weight of 461.60 g/mol. Its IUPAC name is 3-ethyl-1-[2-[(4S)-4-[(3-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-ethyl-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea
• PubChem CID: 93172302
• Molecular Formula: C24H32FN3O3S
• Molecular Weight: 461.60 g/mol
• Exact Mass: 461.21
• IUPAC Name: 3-ethyl-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea
• SMILES: CCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@@H](C)CC
• InChI: InChI=1S/C24H32FN3O3S/c1-4-17(3)14-27(24(30)26-5-2)15-23(29)28-11-9-22-20(10-12-32-22)21(28)16-31-19-8-6-7-18(25)13-19/h6-8,10,12-13,17,21H,4-5,9,11,14-16H2,1-3H3,(H,26,30)/t17-,21+/m0/s1
• InChIKey: LQPZVEFHTUTAOO-LAUBAEHRSA-N
• XLogP: 4.47
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.60
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-[(4S)-4-[(3-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-ethyl-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea (CID 93172302) is 3-ethyl-1-[2-[(4S)-4-[(3-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-ethyl-1-[2-[(4S)-4-[(3-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-ethyl-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea is CCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@@H](C)CC.

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

The InChIKey is LQPZVEFHTUTAOO-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H32FN3O3S/c1-4-17(3)14-27(24(30)26-5-2)15-23(29)28-11-9-22-20(10-12-32-22)21(28)16-31-19-8-6-7-18(25)13-19/h6-8,10,12-13,17,21H,4-5,9,11,14-16H2,1-3H3,(H,26,30)/t17-,21+/m0/s1.

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

3-ethyl-1-[2-[(4S)-4-[(3-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 461.60 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[2-[(4S)-4-[(3-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 93172302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).