3-(3-chlorophenyl)-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea

C28H32ClN3O5S — CID 46012515

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

3-(3-chlorophenyl)-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea (PubChem CID 46012515) has the molecular formula C28H32ClN3O5S and a molecular weight of 558.10 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea
• PubChem CID: 46012515
• Molecular Formula: C28H32ClN3O5S
• Molecular Weight: 558.10 g/mol
• Exact Mass: 557.18
• IUPAC Name: 3-(3-chlorophenyl)-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1COc1cccc(OC)c1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C28H32ClN3O5S/c1-35-14-5-12-31(28(34)30-21-7-3-6-20(29)16-21)18-27(33)32-13-10-26-24(11-15-38-26)25(32)19-37-23-9-4-8-22(17-23)36-2/h3-4,6-9,11,15-17,25H,5,10,12-14,18-19H2,1-2H3,(H,30,34)
• InChIKey: DUQMTZUFRYXXCD-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.10
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(3-chlorophenyl)-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea (CID 46012515) is 3-(3-chlorophenyl)-1-[2-[4-[(3-methoxyphenoxy)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-(3-chlorophenyl)-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea?

The canonical SMILES for 3-(3-chlorophenyl)-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea is COCCCN(CC(=O)N1CCc2sccc2C1COc1cccc(OC)c1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is DUQMTZUFRYXXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5S/c1-35-14-5-12-31(28(34)30-21-7-3-6-20(29)16-21)18-27(33)32-13-10-26-24(11-15-38-26)25(32)19-37-23-9-4-8-22(17-23)36-2/h3-4,6-9,11,15-17,25H,5,10,12-14,18-19H2,1-2H3,(H,30,34).

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

3-(3-chlorophenyl)-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea has a molecular weight of 558.10 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[2-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(3-methoxypropyl)urea is sourced from PubChem (CID 46012515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).