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

C28H32ClN3O3S — CID 93166812

About 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea

1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea (PubChem CID 93166812) has the molecular formula C28H32ClN3O3S and a molecular weight of 526.10 g/mol. Its IUPAC name is 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea
• PubChem CID: 93166812
• Molecular Formula: C28H32ClN3O3S
• Molecular Weight: 526.10 g/mol
• Exact Mass: 525.19
• IUPAC Name: 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea
• SMILES: Cc1ccc(NC(=O)N(CC(=O)N2CCc3sccc3[C@H]2COc2ccc(Cl)cc2)CC(C)C)cc1
• InChI: InChI=1S/C28H32ClN3O3S/c1-19(2)16-31(28(34)30-22-8-4-20(3)5-9-22)17-27(33)32-14-12-26-24(13-15-36-26)25(32)18-35-23-10-6-21(29)7-11-23/h4-11,13,15,19,25H,12,14,16-18H2,1-3H3,(H,30,34)/t25-/m1/s1
• InChIKey: OBPDNPHNLZWGAI-RUZDIDTESA-N
• XLogP: 6.40
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.10
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea (CID 93166812) is 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea.

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

The canonical SMILES for 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea is Cc1ccc(NC(=O)N(CC(=O)N2CCc3sccc3[C@H]2COc2ccc(Cl)cc2)CC(C)C)cc1.

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

The InChIKey is OBPDNPHNLZWGAI-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32ClN3O3S/c1-19(2)16-31(28(34)30-22-8-4-20(3)5-9-22)17-27(33)32-14-12-26-24(13-15-36-26)25(32)18-35-23-10-6-21(29)7-11-23/h4-11,13,15,19,25H,12,14,16-18H2,1-3H3,(H,30,34)/t25-/m1/s1.

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

1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea has a molecular weight of 526.10 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)-1-(2-methylpropyl)urea is sourced from PubChem (CID 93166812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).