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

C27H29ClFN3O3S — CID 98272434

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

3-(3-chlorophenyl)-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea (PubChem CID 98272434) has the molecular formula C27H29ClFN3O3S and a molecular weight of 530.07 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea
• PubChem CID: 98272434
• Molecular Formula: C27H29ClFN3O3S
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.16
• IUPAC Name: 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea
• SMILES: CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C27H29ClFN3O3S/c1-18(2)15-31(27(34)30-21-5-3-4-19(28)14-21)16-26(33)32-12-10-25-23(11-13-36-25)24(32)17-35-22-8-6-20(29)7-9-22/h3-9,11,13-14,18,24H,10,12,15-17H2,1-2H3,(H,30,34)/t24-/m1/s1
• InChIKey: LFIMKHFSHHWHSB-XMMPIXPASA-N
• XLogP: 6.24
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea (CID 98272434) is 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea.

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

The canonical SMILES for 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea is CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is LFIMKHFSHHWHSB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29ClFN3O3S/c1-18(2)15-31(27(34)30-21-5-3-4-19(28)14-21)16-26(33)32-12-10-25-23(11-13-36-25)24(32)17-35-22-8-6-20(29)7-9-22/h3-9,11,13-14,18,24H,10,12,15-17H2,1-2H3,(H,30,34)/t24-/m1/s1.

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

3-(3-chlorophenyl)-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea has a molecular weight of 530.07 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 98272434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).