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

C28H32ClN3O3S — CID 93166879

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

1-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea (PubChem CID 93166879) has the molecular formula C28H32ClN3O3S and a molecular weight of 526.10 g/mol. Its IUPAC name is 1-tert-butyl-1-[2-[(4R)-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-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea
• PubChem CID: 93166879
• Molecular Formula: C28H32ClN3O3S
• Molecular Weight: 526.10 g/mol
• Exact Mass: 525.19
• IUPAC Name: 1-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccc(Cl)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C28H32ClN3O3S/c1-19-5-9-21(10-6-19)30-27(34)32(28(2,3)4)17-26(33)31-15-13-25-23(14-16-36-25)24(31)18-35-22-11-7-20(29)8-12-22/h5-12,14,16,24H,13,15,17-18H2,1-4H3,(H,30,34)/t24-/m0/s1
• InChIKey: WXQYFFMSOSDWBH-DEOSSOPVSA-N
• XLogP: 6.55
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• 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-tert-butyl-1-[2-[(4R)-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-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea (CID 93166879) is 1-tert-butyl-1-[2-[(4R)-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-tert-butyl-1-[2-[(4R)-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-tert-butyl-1-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccc(Cl)cc2)C(C)(C)C)cc1.

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

The InChIKey is WXQYFFMSOSDWBH-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32ClN3O3S/c1-19-5-9-21(10-6-19)30-27(34)32(28(2,3)4)17-26(33)31-15-13-25-23(14-16-36-25)24(31)18-35-22-11-7-20(29)8-12-22/h5-12,14,16,24H,13,15,17-18H2,1-4H3,(H,30,34)/t24-/m0/s1.

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

1-tert-butyl-1-[2-[(4R)-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, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-1-[2-[(4R)-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 93166879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).