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

C28H31ClFN3O3S — CID 98272564

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-[(2R)-2-methylbutyl]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-[(2R)-2-methylbutyl]urea (PubChem CID 98272564) has the molecular formula C28H31ClFN3O3S and a molecular weight of 544.09 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-[(2R)-2-methylbutyl]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-[(2R)-2-methylbutyl]urea
• PubChem CID: 98272564
• Molecular Formula: C28H31ClFN3O3S
• Molecular Weight: 544.09 g/mol
• Exact Mass: 543.18
• 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-[(2R)-2-methylbutyl]urea
• SMILES: CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C28H31ClFN3O3S/c1-3-19(2)16-32(28(35)31-22-8-4-6-20(29)14-22)17-27(34)33-12-10-26-24(11-13-37-26)25(33)18-36-23-9-5-7-21(30)15-23/h4-9,11,13-15,19,25H,3,10,12,16-18H2,1-2H3,(H,31,35)/t19-,25-/m1/s1
• InChIKey: DNHNHEQSKYIKCS-KBMIEXCESA-N
• XLogP: 6.63
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.09
LogP ≤ 5	6.63
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-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2R)-2-methylbutyl]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-[(2R)-2-methylbutyl]urea (CID 98272564) 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-[(2R)-2-methylbutyl]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-[(2R)-2-methylbutyl]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-[(2R)-2-methylbutyl]urea is CC[C@@H](C)CN(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-[(2R)-2-methylbutyl]urea?

The InChIKey is DNHNHEQSKYIKCS-KBMIEXCESA-N. The full InChI is InChI=1S/C28H31ClFN3O3S/c1-3-19(2)16-32(28(35)31-22-8-4-6-20(29)14-22)17-27(34)33-12-10-26-24(11-13-37-26)25(33)18-36-23-9-5-7-21(30)15-23/h4-9,11,13-15,19,25H,3,10,12,16-18H2,1-2H3,(H,31,35)/t19-,25-/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-[(2R)-2-methylbutyl]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-[(2R)-2-methylbutyl]urea has a molecular weight of 544.09 g/mol, XLogP of 6.63, 9 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-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2R)-2-methylbutyl]urea is sourced from PubChem (CID 98272564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).