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

C28H31N3O3S — CID 93172007

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

1-cyclopropyl-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea (PubChem CID 93172007) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 1-cyclopropyl-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea
• PubChem CID: 93172007
• Molecular Formula: C28H31N3O3S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.21
• IUPAC Name: 1-cyclopropyl-1-[2-[(4R)-4-[(4-methylphenoxy)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(C)cc2)C2CC2)cc1
• InChI: InChI=1S/C28H31N3O3S/c1-19-3-7-21(8-4-19)29-28(33)31(22-9-10-22)17-27(32)30-15-13-26-24(14-16-35-26)25(30)18-34-23-11-5-20(2)6-12-23/h3-8,11-12,14,16,22,25H,9-10,13,15,17-18H2,1-2H3,(H,29,33)/t25-/m0/s1
• InChIKey: KULHSAGOAPEZHH-VWLOTQADSA-N
• XLogP: 5.57
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea (CID 93172007) is 1-cyclopropyl-1-[2-[(4R)-4-[(4-methylphenoxy)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-cyclopropyl-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-cyclopropyl-1-[2-[(4R)-4-[(4-methylphenoxy)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(C)cc2)C2CC2)cc1.

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

The InChIKey is KULHSAGOAPEZHH-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-19-3-7-21(8-4-19)29-28(33)31(22-9-10-22)17-27(32)30-15-13-26-24(14-16-35-26)25(30)18-34-23-11-5-20(2)6-12-23/h3-8,11-12,14,16,22,25H,9-10,13,15,17-18H2,1-2H3,(H,29,33)/t25-/m0/s1.

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

1-cyclopropyl-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea has a molecular weight of 489.64 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-1-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 93172007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).