3-(2,1,3-benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one

C31H31FN2O5S — CID 139891665

About 3-(2,1,3-benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one

3-(2,1,3-benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one (PubChem CID 139891665) has the molecular formula C31H31FN2O5S and a molecular weight of 562.66 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one.

Molecular Properties

• Compound Name: 3-(2,1,3-benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one
• PubChem CID: 139891665
• Molecular Formula: C31H31FN2O5S
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.19
• IUPAC Name: 3-(2,1,3-benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one
• SMILES: COc1ccc(C(=O)C(Cc2cc(OC)c(OC3CCCC3)c(OC)c2)=C(C)c2ccc3nsnc3c2)cc1F
• InChI: InChI=1S/C31H31FN2O5S/c1-18(20-9-11-25-26(17-20)34-40-33-25)23(30(35)21-10-12-27(36-2)24(32)16-21)13-19-14-28(37-3)31(29(15-19)38-4)39-22-7-5-6-8-22/h9-12,14-17,22H,5-8,13H2,1-4H3
• InChIKey: FCTOFESXTKSLEX-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 79.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one?

The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one (CID 139891665) is 3-(2,1,3-benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one.

What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one?

The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one is COc1ccc(C(=O)C(Cc2cc(OC)c(OC3CCCC3)c(OC)c2)=C(C)c2ccc3nsnc3c2)cc1F.

What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one?

The InChIKey is FCTOFESXTKSLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O5S/c1-18(20-9-11-25-26(17-20)34-40-33-25)23(30(35)21-10-12-27(36-2)24(32)16-21)13-19-14-28(37-3)31(29(15-19)38-4)39-22-7-5-6-8-22/h9-12,14-17,22H,5-8,13H2,1-4H3.

What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one?

3-(2,1,3-benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one has a molecular weight of 562.66 g/mol, XLogP of 7.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,1,3-benzothiadiazol-5-yl)-2-[(4-cyclopentyloxy-3,5-dimethoxyphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 139891665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).