3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea

C26H27ClFN3O4S — CID 98216418

About 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea

3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea (PubChem CID 98216418) has the molecular formula C26H27ClFN3O4S and a molecular weight of 532.04 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
• PubChem CID: 98216418
• Molecular Formula: C26H27ClFN3O4S
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.14
• IUPAC Name: 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
• SMILES: COCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C26H27ClFN3O4S/c1-34-12-11-30(26(33)29-20-6-2-4-18(27)14-20)16-25(32)31-10-8-24-22(9-13-36-24)23(31)17-35-21-7-3-5-19(28)15-21/h2-7,9,13-15,23H,8,10-12,16-17H2,1H3,(H,29,33)/t23-/m1/s1
• InChIKey: OFNWISKFGQAJGP-HSZRJFAPSA-N
• XLogP: 5.23
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea (CID 98216418) is 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea.

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

The canonical SMILES for 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea is COCCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is OFNWISKFGQAJGP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27ClFN3O4S/c1-34-12-11-30(26(33)29-20-6-2-4-18(27)14-20)16-25(32)31-10-8-24-22(9-13-36-24)23(31)17-35-21-7-3-5-19(28)15-21/h2-7,9,13-15,23H,8,10-12,16-17H2,1H3,(H,29,33)/t23-/m1/s1.

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

3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea has a molecular weight of 532.04 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 98216418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).