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

C23H30FN3O3S — CID 46012801

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

1-butan-2-yl-3-ethyl-1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (PubChem CID 46012801) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-butan-2-yl-3-ethyl-1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• PubChem CID: 46012801
• Molecular Formula: C23H30FN3O3S
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.20
• IUPAC Name: 1-butan-2-yl-3-ethyl-1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• SMILES: CCNC(=O)N(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)C(C)CC
• InChI: InChI=1S/C23H30FN3O3S/c1-4-16(3)27(23(29)25-5-2)14-22(28)26-11-9-21-19(10-12-31-21)20(26)15-30-18-8-6-7-17(24)13-18/h6-8,10,12-13,16,20H,4-5,9,11,14-15H2,1-3H3,(H,25,29)
• InChIKey: LRTCIJBNVWPWIC-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-butan-2-yl-3-ethyl-1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (CID 46012801) is 1-butan-2-yl-3-ethyl-1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea.

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

The canonical SMILES for 1-butan-2-yl-3-ethyl-1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is CCNC(=O)N(CC(=O)N1CCc2sccc2C1COc1cccc(F)c1)C(C)CC.

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

The InChIKey is LRTCIJBNVWPWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-4-16(3)27(23(29)25-5-2)14-22(28)26-11-9-21-19(10-12-31-21)20(26)15-30-18-8-6-7-17(24)13-18/h6-8,10,12-13,16,20H,4-5,9,11,14-15H2,1-3H3,(H,25,29).

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

1-butan-2-yl-3-ethyl-1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea has a molecular weight of 447.58 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-3-ethyl-1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 46012801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).