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

C23H28FN3O3S — CID 46012837

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

1-(cyclopropylmethyl)-3-ethyl-1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (PubChem CID 46012837) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3-ethyl-1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• PubChem CID: 46012837
• Molecular Formula: C23H28FN3O3S
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.18
• IUPAC Name: 1-(cyclopropylmethyl)-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)CC1CC1
• InChI: InChI=1S/C23H28FN3O3S/c1-2-25-23(29)26(13-16-6-7-16)14-22(28)27-10-8-21-19(9-11-31-21)20(27)15-30-18-5-3-4-17(24)12-18/h3-5,9,11-12,16,20H,2,6-8,10,13-15H2,1H3,(H,25,29)
• InChIKey: WJFYWTVYDKHYEF-UHFFFAOYSA-N
• XLogP: 3.83
• 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	445.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3-ethyl-1-[2-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (CID 46012837) is 1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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)CC1CC1.

What is the InChIKey of 1-(cyclopropylmethyl)-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 WJFYWTVYDKHYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c1-2-25-23(29)26(13-16-6-7-16)14-22(28)27-10-8-21-19(9-11-31-21)20(27)15-30-18-5-3-4-17(24)12-18/h3-5,9,11-12,16,20H,2,6-8,10,13-15H2,1H3,(H,25,29).

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

1-(cyclopropylmethyl)-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 445.56 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-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 46012837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).