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

C27H29Cl2N3O4S — CID 46010293

About 1-[2-[4-[(4-chlorophenoxy)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-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methoxypropyl)urea (PubChem CID 46010293) has the molecular formula C27H29Cl2N3O4S and a molecular weight of 562.52 g/mol. Its IUPAC name is 1-[2-[4-[(4-chlorophenoxy)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-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methoxypropyl)urea
• PubChem CID: 46010293
• Molecular Formula: C27H29Cl2N3O4S
• Molecular Weight: 562.52 g/mol
• Exact Mass: 561.13
• IUPAC Name: 1-[2-[4-[(4-chlorophenoxy)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)cc1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C27H29Cl2N3O4S/c1-35-14-3-12-31(27(34)30-21-5-2-4-20(29)16-21)17-26(33)32-13-10-25-23(11-15-37-25)24(32)18-36-22-8-6-19(28)7-9-22/h2,4-9,11,15-16,24H,3,10,12-14,17-18H2,1H3,(H,30,34)
• InChIKey: ZEFUCRSITLMNAJ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	6.13
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-chlorophenoxy)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-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)-1-(3-methoxypropyl)urea (CID 46010293) is 1-[2-[4-[(4-chlorophenoxy)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-chlorophenoxy)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-chlorophenoxy)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)cc1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is ZEFUCRSITLMNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4S/c1-35-14-3-12-31(27(34)30-21-5-2-4-20(29)16-21)17-26(33)32-13-10-25-23(11-15-37-25)24(32)18-36-22-8-6-19(28)7-9-22/h2,4-9,11,15-16,24H,3,10,12-14,17-18H2,1H3,(H,30,34).

What are the key properties of 1-[2-[4-[(4-chlorophenoxy)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-chlorophenoxy)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 562.52 g/mol, XLogP of 6.13, 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-chlorophenoxy)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 46010293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).