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

C28H32ClN3O3S — CID 46010282

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

1-butan-2-yl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea (PubChem CID 46010282) has the molecular formula C28H32ClN3O3S and a molecular weight of 526.10 g/mol. Its IUPAC name is 1-butan-2-yl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-butan-2-yl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea
• PubChem CID: 46010282
• Molecular Formula: C28H32ClN3O3S
• Molecular Weight: 526.10 g/mol
• Exact Mass: 525.19
• IUPAC Name: 1-butan-2-yl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea
• SMILES: CCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C28H32ClN3O3S/c1-4-20(3)32(28(34)30-22-9-5-19(2)6-10-22)17-27(33)31-15-13-26-24(14-16-36-26)25(31)18-35-23-11-7-21(29)8-12-23/h5-12,14,16,20,25H,4,13,15,17-18H2,1-3H3,(H,30,34)
• InChIKey: PIWMLILSJOJRSR-UHFFFAOYSA-N
• XLogP: 6.55
• 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	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-butan-2-yl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea (CID 46010282) is 1-butan-2-yl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea.

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

The canonical SMILES for 1-butan-2-yl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea is CCC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)Nc1ccc(C)cc1.

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

The InChIKey is PIWMLILSJOJRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3S/c1-4-20(3)32(28(34)30-22-9-5-19(2)6-10-22)17-27(33)31-15-13-26-24(14-16-36-26)25(31)18-35-23-11-7-21(29)8-12-23/h5-12,14,16,20,25H,4,13,15,17-18H2,1-3H3,(H,30,34).

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

1-butan-2-yl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea has a molecular weight of 526.10 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 46010282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).