N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide

C25H20FNO4S — CID 163898505

IUPACN-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)NCC(=O)C2=CCC=C(c3csc4c(F)cccc34)C2=O)ccc1C
InChIInChI=1S/C25H20FNO4S/c1-14-9-10-15(11-22(14)31-2)25(30)27-12-21(28)18-7-3-5-16(23(18)29)19-13-32-24-17(19)6-4-8-20(24)26/h4-11,13H,3,12H2,1-2H3,(H,27,30)
InChIKeyQHTUQEXSYQVYLL-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.64
Rot. Bonds6

About N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide

N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide (PubChem CID 163898505) has the molecular formula C25H20FNO4S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide
PubChem CID163898505
Molecular FormulaC25H20FNO4S
Molecular Weight449.50 g/mol
Exact Mass449.11
IUPAC NameN-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)NCC(=O)C2=CCC=C(c3csc4c(F)cccc34)C2=O)ccc1C
InChIInChI=1S/C25H20FNO4S/c1-14-9-10-15(11-22(14)31-2)25(30)27-12-21(28)18-7-3-5-16(23(18)29)19-13-32-24-17(19)6-4-8-20(24)26/h4-11,13H,3,12H2,1-2H3,(H,27,30)
InChIKeyQHTUQEXSYQVYLL-UHFFFAOYSA-N
XLogP4.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(Z)-prop-1-enyl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061637
N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-1H-imidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061668
N-[2-[4-(7-fluoro-1-benzothiophen-3-yl)-6-methoxypyrimidin-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061739
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-fluoro-2-methoxyethoxy)-3-methoxybenzamide
CID 90062036
N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-1-methylimidazol-2-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90061989
ethanol;N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 144580179
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide
CID 90061607
N-[2-[1-(7-fluoro-1-benzothiophen-3-yl)pyrazol-3-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 90062034
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(trifluoromethoxy)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061911
N-[2-[6-(7-fluoro-1-benzothiophen-3-yl)-5-(methoxymethyl)-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061983
2-[2-methoxy-4-[[2-[6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]carbamoyl]phenoxy]acetic acid
CID 159292807
3,4-dimethoxy-N-[2-[6-(7-methyl-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]-2-oxoethyl]benzamide
CID 158639552

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide?
The IUPAC name of N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide (CID 163898505) is N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide.
What is the SMILES notation for N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide?
The canonical SMILES for N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide is COc1cc(C(=O)NCC(=O)C2=CCC=C(c3csc4c(F)cccc34)C2=O)ccc1C.
What is the InChIKey of N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide?
The InChIKey is QHTUQEXSYQVYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO4S/c1-14-9-10-15(11-22(14)31-2)25(30)27-12-21(28)18-7-3-5-16(23(18)29)19-13-32-24-17(19)6-4-8-20(24)26/h4-11,13H,3,12H2,1-2H3,(H,27,30).
What are the key properties of N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide?
N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide has a molecular weight of 449.50 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(7-fluoro-1-benzothiophen-3-yl)-6-oxocyclohexa-1,4-dien-1-yl]-2-oxoethyl]-3-methoxy-4-methylbenzamide is sourced from PubChem (CID 163898505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).