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

C22H21F2N3OS — CID 60612089

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

1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]urea (PubChem CID 60612089) has the molecular formula C22H21F2N3OS and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]urea
• PubChem CID: 60612089
• Molecular Formula: C22H21F2N3OS
• Molecular Weight: 413.49 g/mol
• Exact Mass: 413.14
• IUPAC Name: 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]urea
• SMILES: CC(NC(=O)Nc1ccc(N2CCc3sccc3C2)cc1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C22H21F2N3OS/c1-14(15-2-7-19(23)20(24)12-15)25-22(28)26-17-3-5-18(6-4-17)27-10-8-21-16(13-27)9-11-29-21/h2-7,9,11-12,14H,8,10,13H2,1H3,(H2,25,26,28)
• InChIKey: FTVLVJVJRCACKT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.49
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]urea (CID 60612089) is 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]urea.

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

The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]urea is CC(NC(=O)Nc1ccc(N2CCc3sccc3C2)cc1)c1ccc(F)c(F)c1.

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

The InChIKey is FTVLVJVJRCACKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3OS/c1-14(15-2-7-19(23)20(24)12-15)25-22(28)26-17-3-5-18(6-4-17)27-10-8-21-16(13-27)9-11-29-21/h2-7,9,11-12,14H,8,10,13H2,1H3,(H2,25,26,28).

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

1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]urea has a molecular weight of 413.49 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]urea is sourced from PubChem (CID 60612089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).