3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid

C30H23ClF2N4O5S — CID 146567193

About 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid

3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid (PubChem CID 146567193) has the molecular formula C30H23ClF2N4O5S and a molecular weight of 625.05 g/mol. Its IUPAC name is 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid
• PubChem CID: 146567193
• Molecular Formula: C30H23ClF2N4O5S
• Molecular Weight: 625.05 g/mol
• Exact Mass: 624.10
• IUPAC Name: 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid
• SMILES: N#Cc1ccc(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCS(=O)(=O)CC4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
• InChI: InChI=1S/C30H23ClF2N4O5S/c31-23-12-17(16-34)3-5-21(23)22-6-4-18(20-2-1-7-35-28(20)22)13-26(30(39)40)36-29(38)27-24(32)14-19(15-25(27)33)37-8-10-43(41,42)11-9-37/h1-7,12,14-15,26H,8-11,13H2,(H,36,38)(H,39,40)
• InChIKey: YBXZYKBRWYIHNN-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 140.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.05
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid?

The IUPAC name of 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid (CID 146567193) is 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid?

The canonical SMILES for 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCS(=O)(=O)CC4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1.

What is the InChIKey of 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid?

The InChIKey is YBXZYKBRWYIHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF2N4O5S/c31-23-12-17(16-34)3-5-21(23)22-6-4-18(20-2-1-7-35-28(20)22)13-26(30(39)40)36-29(38)27-24(32)14-19(15-25(27)33)37-8-10-43(41,42)11-9-37/h1-7,12,14-15,26H,8-11,13H2,(H,36,38)(H,39,40).

What are the key properties of 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid?

3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid has a molecular weight of 625.05 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 146567193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).