3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

C31H39N3O3S — CID 46012419

About 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (PubChem CID 46012419) has the molecular formula C31H39N3O3S and a molecular weight of 533.74 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• PubChem CID: 46012419
• Molecular Formula: C31H39N3O3S
• Molecular Weight: 533.74 g/mol
• Exact Mass: 533.27
• IUPAC Name: 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• SMILES: Cc1ccc(NC(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(C(C)C)cc2)CC(C)C)cc1
• InChI: InChI=1S/C31H39N3O3S/c1-21(2)18-33(31(36)32-25-10-6-23(5)7-11-25)19-30(35)34-16-14-29-27(15-17-38-29)28(34)20-37-26-12-8-24(9-13-26)22(3)4/h6-13,15,17,21-22,28H,14,16,18-20H2,1-5H3,(H,32,36)
• InChIKey: YPIZSGQLTKWVTI-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.74
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

The IUPAC name of 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (CID 46012419) is 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

What is the SMILES notation for 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

The canonical SMILES for 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is Cc1ccc(NC(=O)N(CC(=O)N2CCc3sccc3C2COc2ccc(C(C)C)cc2)CC(C)C)cc1.

What is the InChIKey of 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

The InChIKey is YPIZSGQLTKWVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3S/c1-21(2)18-33(31(36)32-25-10-6-23(5)7-11-25)19-30(35)34-16-14-29-27(15-17-38-29)28(34)20-37-26-12-8-24(9-13-26)22(3)4/h6-13,15,17,21-22,28H,14,16,18-20H2,1-5H3,(H,32,36).

What are the key properties of 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea has a molecular weight of 533.74 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is sourced from PubChem (CID 46012419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).