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

C21H27N3O2S — CID 3629901

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

1-ethyl-3,3-dimethyl-1-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (PubChem CID 3629901) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-ethyl-3,3-dimethyl-1-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3,3-dimethyl-1-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• PubChem CID: 3629901
• Molecular Formula: C21H27N3O2S
• Molecular Weight: 385.53 g/mol
• Exact Mass: 385.18
• IUPAC Name: 1-ethyl-3,3-dimethyl-1-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• SMILES: CCN(CC(=O)N1CCc2sccc2C1c1ccccc1C)C(=O)N(C)C
• InChI: InChI=1S/C21H27N3O2S/c1-5-23(21(26)22(3)4)14-19(25)24-12-10-18-17(11-13-27-18)20(24)16-9-7-6-8-15(16)2/h6-9,11,13,20H,5,10,12,14H2,1-4H3
• InChIKey: OUENOXDZHXJZFL-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.53
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3,3-dimethyl-1-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (CID 3629901) is 1-ethyl-3,3-dimethyl-1-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea.

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

The canonical SMILES for 1-ethyl-3,3-dimethyl-1-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is CCN(CC(=O)N1CCc2sccc2C1c1ccccc1C)C(=O)N(C)C.

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

The InChIKey is OUENOXDZHXJZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-5-23(21(26)22(3)4)14-19(25)24-12-10-18-17(11-13-27-18)20(24)16-9-7-6-8-15(16)2/h6-9,11,13,20H,5,10,12,14H2,1-4H3.

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

1-ethyl-3,3-dimethyl-1-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea has a molecular weight of 385.53 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3,3-dimethyl-1-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 3629901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).