1-cyclopropyl-3-ethyl-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

C22H27N3O3S — CID 46012648

About 1-cyclopropyl-3-ethyl-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

1-cyclopropyl-3-ethyl-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (PubChem CID 46012648) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-ethyl-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• PubChem CID: 46012648
• Molecular Formula: C22H27N3O3S
• Molecular Weight: 413.54 g/mol
• Exact Mass: 413.18
• IUPAC Name: 1-cyclopropyl-3-ethyl-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• SMILES: CCNC(=O)N(CC(=O)N1CCc2sccc2C1COc1ccccc1)C1CC1
• InChI: InChI=1S/C22H27N3O3S/c1-2-23-22(27)25(16-8-9-16)14-21(26)24-12-10-20-18(11-13-29-20)19(24)15-28-17-6-4-3-5-7-17/h3-7,11,13,16,19H,2,8-10,12,14-15H2,1H3,(H,23,27)
• InChIKey: VPBJNLBECIVRQP-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.54
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-3-ethyl-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (CID 46012648) is 1-cyclopropyl-3-ethyl-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

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

The canonical SMILES for 1-cyclopropyl-3-ethyl-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is CCNC(=O)N(CC(=O)N1CCc2sccc2C1COc1ccccc1)C1CC1.

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

The InChIKey is VPBJNLBECIVRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-2-23-22(27)25(16-8-9-16)14-21(26)24-12-10-20-18(11-13-29-20)19(24)15-28-17-6-4-3-5-7-17/h3-7,11,13,16,19H,2,8-10,12,14-15H2,1H3,(H,23,27).

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

1-cyclopropyl-3-ethyl-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea has a molecular weight of 413.54 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-ethyl-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is sourced from PubChem (CID 46012648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).