3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea

C25H34ClN3O4S — CID 93166862

About 3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea

3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea (PubChem CID 93166862) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea
• PubChem CID: 93166862
• Molecular Formula: C25H34ClN3O4S
• Molecular Weight: 508.08 g/mol
• Exact Mass: 507.20
• IUPAC Name: 3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea
• SMILES: COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C25H34ClN3O4S/c1-25(2,3)27-24(31)28(12-5-14-32-4)16-23(30)29-13-10-22-20(11-15-34-22)21(29)17-33-19-8-6-18(26)7-9-19/h6-9,11,15,21H,5,10,12-14,16-17H2,1-4H3,(H,27,31)/t21-/m1/s1
• InChIKey: DDKOGBDOGKFQCR-OAQYLSRUSA-N
• XLogP: 4.75
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.08
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea?

The IUPAC name of 3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea (CID 93166862) is 3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea.

What is the SMILES notation for 3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea?

The canonical SMILES for 3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea is COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)NC(C)(C)C.

What is the InChIKey of 3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea?

The InChIKey is DDKOGBDOGKFQCR-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-25(2,3)27-24(31)28(12-5-14-32-4)16-23(30)29-13-10-22-20(11-15-34-22)21(29)17-33-19-8-6-18(26)7-9-19/h6-9,11,15,21H,5,10,12-14,16-17H2,1-4H3,(H,27,31)/t21-/m1/s1.

What are the key properties of 3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea?

3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea has a molecular weight of 508.08 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea is sourced from PubChem (CID 93166862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).