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

C28H31Cl2N3O4S — CID 46010344

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

1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methoxypropyl)urea (PubChem CID 46010344) has the molecular formula C28H31Cl2N3O4S and a molecular weight of 576.55 g/mol. Its IUPAC name is 1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methoxypropyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methoxypropyl)urea
• PubChem CID: 46010344
• Molecular Formula: C28H31Cl2N3O4S
• Molecular Weight: 576.55 g/mol
• Exact Mass: 575.14
• IUPAC Name: 1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methoxypropyl)urea
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C28H31Cl2N3O4S/c1-19-15-22(7-8-24(19)30)37-18-25-23-10-14-38-26(23)9-12-33(25)27(34)17-32(11-4-13-36-2)28(35)31-21-6-3-5-20(29)16-21/h3,5-8,10,14-16,25H,4,9,11-13,17-18H2,1-2H3,(H,31,35)
• InChIKey: CZDLBAIIGCUYGY-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	6.44
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 1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methoxypropyl)urea?

The IUPAC name of 1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methoxypropyl)urea (CID 46010344) is 1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methoxypropyl)urea.

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

The canonical SMILES for 1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methoxypropyl)urea is COCCCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is CZDLBAIIGCUYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-19-15-22(7-8-24(19)30)37-18-25-23-10-14-38-26(23)9-12-33(25)27(34)17-32(11-4-13-36-2)28(35)31-21-6-3-5-20(29)16-21/h3,5-8,10,14-16,25H,4,9,11-13,17-18H2,1-2H3,(H,31,35).

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

1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methoxypropyl)urea has a molecular weight of 576.55 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methoxypropyl)urea is sourced from PubChem (CID 46010344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).