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

C29H32ClN3O3S — CID 42837844

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

3-(3-chlorophenyl)-1-cyclopropyl-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 42837844) has the molecular formula C29H32ClN3O3S and a molecular weight of 538.11 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-cyclopropyl-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-(3-chlorophenyl)-1-cyclopropyl-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: 42837844
• Molecular Formula: C29H32ClN3O3S
• Molecular Weight: 538.11 g/mol
• Exact Mass: 537.19
• IUPAC Name: 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• SMILES: CC(C)c1ccc(OCC2c3ccsc3CCN2C(=O)CN(C(=O)Nc2cccc(Cl)c2)C2CC2)cc1
• InChI: InChI=1S/C29H32ClN3O3S/c1-19(2)20-6-10-24(11-7-20)36-18-26-25-13-15-37-27(25)12-14-32(26)28(34)17-33(23-8-9-23)29(35)31-22-5-3-4-21(30)16-22/h3-7,10-11,13,15-16,19,23,26H,8-9,12,14,17-18H2,1-2H3,(H,31,35)
• InChIKey: BBQMQHRCPDISMR-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.11
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-cyclopropyl-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-(3-chlorophenyl)-1-cyclopropyl-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (CID 42837844) is 3-(3-chlorophenyl)-1-cyclopropyl-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-(3-chlorophenyl)-1-cyclopropyl-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-(3-chlorophenyl)-1-cyclopropyl-1-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is CC(C)c1ccc(OCC2c3ccsc3CCN2C(=O)CN(C(=O)Nc2cccc(Cl)c2)C2CC2)cc1.

What is the InChIKey of 3-(3-chlorophenyl)-1-cyclopropyl-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 BBQMQHRCPDISMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3S/c1-19(2)20-6-10-24(11-7-20)36-18-26-25-13-15-37-27(25)12-14-32(26)28(34)17-33(23-8-9-23)29(35)31-22-5-3-4-21(30)16-22/h3-7,10-11,13,15-16,19,23,26H,8-9,12,14,17-18H2,1-2H3,(H,31,35).

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

3-(3-chlorophenyl)-1-cyclopropyl-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 538.11 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-cyclopropyl-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 42837844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).