1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one

C26H26F2N2O2S2 — CID 166941243

IUPAC1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one
SMILESCNC(CCF)C(=O)c1ccc2sc(CCNC(CF)C(=O)c3ccc4sccc4c3)cc2c1
InChIInChI=1S/C26H26F2N2O2S2/c1-29-21(6-9-27)25(31)18-3-5-24-19(13-18)14-20(34-24)7-10-30-22(15-28)26(32)17-2-4-23-16(12-17)8-11-33-23/h2-5,8,11-14,21-22,29-30H,6-7,9-10,15H2,1H3
InChIKeyPHPBFTSSYWUBBJ-UHFFFAOYSA-N
MW500.64 g/mol
LogP5.60
Rot. Bonds12

About 1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one

1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one (PubChem CID 166941243) has the molecular formula C26H26F2N2O2S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is 1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one
PubChem CID166941243
Molecular FormulaC26H26F2N2O2S2
Molecular Weight500.64 g/mol
Exact Mass500.14
IUPAC Name1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one
SMILESCNC(CCF)C(=O)c1ccc2sc(CCNC(CF)C(=O)c3ccc4sccc4c3)cc2c1
InChIInChI=1S/C26H26F2N2O2S2/c1-29-21(6-9-27)25(31)18-3-5-24-19(13-18)14-20(34-24)7-10-30-22(15-28)26(32)17-2-4-23-16(12-17)8-11-33-23/h2-5,8,11-14,21-22,29-30H,6-7,9-10,15H2,1H3
InChIKeyPHPBFTSSYWUBBJ-UHFFFAOYSA-N
XLogP5.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one with MolForge

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Related Compounds

1-(1-benzothiophen-6-yl)-3-fluoro-2-(methylamino)propan-1-one
CID 166941307
1-(1-benzofuran-5-yl)-3-fluoro-2-(methylamino)propan-1-one
CID 169069289
(2R)-2-(methylamino)-1-naphthalen-2-ylpentan-1-one
CID 124518898
ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate
CID 56949853
ethyl 3-(1-benzothiophen-5-yl)but-2-enoate
CID 70030562
2-(1-benzothiophen-5-yl)-2-oxoacetamide
CID 144811555
ethyl 2-(1-benzothiophen-5-ylamino)pentanoate
CID 79040634
1-(1-benzothiophen-5-yl)pent-4-yn-1-one
CID 130921085
N-(4-methylpentyl)-1-benzothiophen-5-amine
CID 83156262
5-[(1-benzothiophene-5-carbonylamino)methyl]-N-methylfuran-2-carboxamide
CID 70756370
dimethyl 2-(1-benzothiophen-5-yl)propanedioate
CID 166823903
1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine
CID 168763965

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one?
The IUPAC name of 1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one (CID 166941243) is 1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one.
What is the SMILES notation for 1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one?
The canonical SMILES for 1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one is CNC(CCF)C(=O)c1ccc2sc(CCNC(CF)C(=O)c3ccc4sccc4c3)cc2c1.
What is the InChIKey of 1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one?
The InChIKey is PHPBFTSSYWUBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2S2/c1-29-21(6-9-27)25(31)18-3-5-24-19(13-18)14-20(34-24)7-10-30-22(15-28)26(32)17-2-4-23-16(12-17)8-11-33-23/h2-5,8,11-14,21-22,29-30H,6-7,9-10,15H2,1H3.
What are the key properties of 1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one?
1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one has a molecular weight of 500.64 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[1-(1-benzothiophen-5-yl)-3-fluoro-1-oxopropan-2-yl]amino]ethyl]-1-benzothiophen-5-yl]-4-fluoro-2-(methylamino)butan-1-one is sourced from PubChem (CID 166941243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).