1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one

C29H25ClF3NO2S — CID 143670069

About 1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one

1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one (PubChem CID 143670069) has the molecular formula C29H25ClF3NO2S and a molecular weight of 544.04 g/mol. Its IUPAC name is 1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one
• PubChem CID: 143670069
• Molecular Formula: C29H25ClF3NO2S
• Molecular Weight: 544.04 g/mol
• Exact Mass: 543.12
• IUPAC Name: 1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one
• SMILES: COc1ccc(-c2cccnc2F)cc1CC(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCCCC1
• InChI: InChI=1S/C29H25ClF3NO2S/c1-36-23-12-9-17(19-8-5-13-34-29(19)33)14-18(23)15-20(16-6-3-2-4-7-16)26(35)28-25(30)24-21(31)10-11-22(32)27(24)37-28/h5,8-14,16,20H,2-4,6-7,15H2,1H3
• InChIKey: ZPKCSMUHWYGRNE-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.04
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one?

The IUPAC name of 1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one (CID 143670069) is 1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one.

What is the SMILES notation for 1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one?

The canonical SMILES for 1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one is COc1ccc(-c2cccnc2F)cc1CC(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCCCC1.

What is the InChIKey of 1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one?

The InChIKey is ZPKCSMUHWYGRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3NO2S/c1-36-23-12-9-17(19-8-5-13-34-29(19)33)14-18(23)15-20(16-6-3-2-4-7-16)26(35)28-25(30)24-21(31)10-11-22(32)27(24)37-28/h5,8-14,16,20H,2-4,6-7,15H2,1H3.

What are the key properties of 1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one?

1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one has a molecular weight of 544.04 g/mol, XLogP of 8.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one is sourced from PubChem (CID 143670069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).