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

C24H32ClN3O3S — CID 93166850

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

1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea (PubChem CID 93166850) has the molecular formula C24H32ClN3O3S and a molecular weight of 478.06 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea
• PubChem CID: 93166850
• Molecular Formula: C24H32ClN3O3S
• Molecular Weight: 478.06 g/mol
• Exact Mass: 477.19
• IUPAC Name: 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea
• SMILES: CCCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)[C@H](C)CC
• InChI: InChI=1S/C24H32ClN3O3S/c1-4-12-26-24(30)28(17(3)5-2)15-23(29)27-13-10-22-20(11-14-32-22)21(27)16-31-19-8-6-18(25)7-9-19/h6-9,11,14,17,21H,4-5,10,12-13,15-16H2,1-3H3,(H,26,30)/t17-,21-/m1/s1
• InChIKey: KDSZWODSJKTMDW-DYESRHJHSA-N
• XLogP: 5.13
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.06
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea (CID 93166850) is 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea.

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

The canonical SMILES for 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea is CCCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)[C@H](C)CC.

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

The InChIKey is KDSZWODSJKTMDW-DYESRHJHSA-N. The full InChI is InChI=1S/C24H32ClN3O3S/c1-4-12-26-24(30)28(17(3)5-2)15-23(29)27-13-10-22-20(11-14-32-22)21(27)16-31-19-8-6-18(25)7-9-19/h6-9,11,14,17,21H,4-5,10,12-13,15-16H2,1-3H3,(H,26,30)/t17-,21-/m1/s1.

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

1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea has a molecular weight of 478.06 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea is sourced from PubChem (CID 93166850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).