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

C24H32ClN3O3S — CID 46010273

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

3-tert-butyl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propan-2-ylurea (PubChem CID 46010273) has the molecular formula C24H32ClN3O3S and a molecular weight of 478.06 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
• PubChem CID: 46010273
• Molecular Formula: C24H32ClN3O3S
• Molecular Weight: 478.06 g/mol
• Exact Mass: 477.19
• IUPAC Name: 3-tert-butyl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
• SMILES: CC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C24H32ClN3O3S/c1-16(2)28(23(30)26-24(3,4)5)14-22(29)27-12-10-21-19(11-13-32-21)20(27)15-31-18-8-6-17(25)7-9-18/h6-9,11,13,16,20H,10,12,14-15H2,1-5H3,(H,26,30)
• InChIKey: DKQWUVIGXTWHPN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.06
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propan-2-ylurea (CID 46010273) is 3-tert-butyl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propan-2-ylurea.

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

The canonical SMILES for 3-tert-butyl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propan-2-ylurea is CC(C)N(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)NC(C)(C)C.

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

The InChIKey is DKQWUVIGXTWHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O3S/c1-16(2)28(23(30)26-24(3,4)5)14-22(29)27-12-10-21-19(11-13-32-21)20(27)15-31-18-8-6-17(25)7-9-18/h6-9,11,13,16,20H,10,12,14-15H2,1-5H3,(H,26,30).

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

3-tert-butyl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propan-2-ylurea has a molecular weight of 478.06 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-propan-2-ylurea is sourced from PubChem (CID 46010273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).