2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

C23H20ClFN2O2S — CID 137468343

IUPAC2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESC#C/C=C(F)\C(=C/CC)c1ccc2c(Cl)c(C(=O)N3CC4(CCC(=O)N4)C3)sc2c1
InChIInChI=1S/C23H20ClFN2O2S/c1-3-5-15(17(25)6-4-2)14-7-8-16-18(11-14)30-21(20(16)24)22(29)27-12-23(13-27)10-9-19(28)26-23/h2,5-8,11H,3,9-10,12-13H2,1H3,(H,26,28)/b15-5-,17-6+
InChIKeyTWSXEMWNHGRGDS-KSDLVNQGSA-N
MW442.94 g/mol
LogP4.94
Rot. Bonds4

About 2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137468343) has the molecular formula C23H20ClFN2O2S and a molecular weight of 442.94 g/mol. Its IUPAC name is 2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137468343
Molecular FormulaC23H20ClFN2O2S
Molecular Weight442.94 g/mol
Exact Mass442.09
IUPAC Name2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESC#C/C=C(F)\C(=C/CC)c1ccc2c(Cl)c(C(=O)N3CC4(CCC(=O)N4)C3)sc2c1
InChIInChI=1S/C23H20ClFN2O2S/c1-3-5-15(17(25)6-4-2)14-7-8-16-18(11-14)30-21(20(16)24)22(29)27-12-23(13-27)10-9-19(28)26-23/h2,5-8,11H,3,9-10,12-13H2,1H3,(H,26,28)/b15-5-,17-6+
InChIKeyTWSXEMWNHGRGDS-KSDLVNQGSA-N
XLogP4.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456195
2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455932
2-(3-chloro-6-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137468546
2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455904
2-[3-chloro-6-(2-chloro-5-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455863
2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455979
2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456007
2-(5-chloro-3-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137455907
2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456055
2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455820
2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137456122
2-[3-chloro-6-(5-chloro-2-fluorophenyl)-8H-cyclohepta[b]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137468405

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137468343) is 2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is C#C/C=C(F)\C(=C/CC)c1ccc2c(Cl)c(C(=O)N3CC4(CCC(=O)N4)C3)sc2c1.
What is the InChIKey of 2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is TWSXEMWNHGRGDS-KSDLVNQGSA-N. The full InChI is InChI=1S/C23H20ClFN2O2S/c1-3-5-15(17(25)6-4-2)14-7-8-16-18(11-14)30-21(20(16)24)22(29)27-12-23(13-27)10-9-19(28)26-23/h2,5-8,11H,3,9-10,12-13H2,1H3,(H,26,28)/b15-5-,17-6+.
What are the key properties of 2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 442.94 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-6-[(3Z,5E)-5-fluoroocta-3,5-dien-7-yn-4-yl]-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137468343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).