butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H22F5NO5S — CID 19461407

About butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19461407) has the molecular formula C25H22F5NO5S and a molecular weight of 543.51 g/mol. Its IUPAC name is butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19461407
• Molecular Formula: C25H22F5NO5S
• Molecular Weight: 543.51 g/mol
• Exact Mass: 543.11
• IUPAC Name: butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCC(C)OC(=O)c1c(NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)sc2c1CCCC2
• InChI: InChI=1S/C25H22F5NO5S/c1-3-11(2)35-25(33)16-13-6-4-5-7-15(13)37-24(16)31-23(32)14-9-8-12(36-14)10-34-22-20(29)18(27)17(26)19(28)21(22)30/h8-9,11H,3-7,10H2,1-2H3,(H,31,32)
• InChIKey: SMFPBHPRLWQCAN-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.51
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19461407) is butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)OC(=O)c1c(NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)sc2c1CCCC2.

What is the InChIKey of butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is SMFPBHPRLWQCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5NO5S/c1-3-11(2)35-25(33)16-13-6-4-5-7-15(13)37-24(16)31-23(32)14-9-8-12(36-14)10-34-22-20(29)18(27)17(26)19(28)21(22)30/h8-9,11H,3-7,10H2,1-2H3,(H,31,32).

What are the key properties of butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 543.51 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 2-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19461407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).