1-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea

C22H28FN3O2S — CID 3412561

About 1-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea

1-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea (PubChem CID 3412561) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea
• PubChem CID: 3412561
• Molecular Formula: C22H28FN3O2S
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.19
• IUPAC Name: 1-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea
• SMILES: CC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)N(C)C
• InChI: InChI=1S/C22H28FN3O2S/c1-15(2)13-25(22(28)24(3)4)14-20(27)26-11-9-19-18(10-12-29-19)21(26)16-5-7-17(23)8-6-16/h5-8,10,12,15,21H,9,11,13-14H2,1-4H3
• InChIKey: XEZOLZZNCJBMMX-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea (CID 3412561) is 1-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea.

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

The canonical SMILES for 1-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea is CC(C)CN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)N(C)C.

What is the InChIKey of 1-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea?

The InChIKey is XEZOLZZNCJBMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-15(2)13-25(22(28)24(3)4)14-20(27)26-11-9-19-18(10-12-29-19)21(26)16-5-7-17(23)8-6-16/h5-8,10,12,15,21H,9,11,13-14H2,1-4H3.

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

1-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea has a molecular weight of 417.55 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea is sourced from PubChem (CID 3412561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).