1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one

C28H27FN2OS — CID 89270239

IUPAC1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one
SMILES[H]/N=C/c1cc(C(c2ccccc2)C(C)(C)C(=O)C2=CCCS2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C28H27FN2OS/c1-28(2,27(32)25-9-6-16-33-25)26(19-7-4-3-5-8-19)20-10-15-24(21(17-20)18-30)31-23-13-11-22(29)12-14-23/h3-5,7-15,17-18,26,30-31H,6,16H2,1-2H3/b30-18+
InChIKeyGKCZPBMQMSEKTE-UXHLAJHPSA-N
MW458.60 g/mol
LogP7.31
Rot. Bonds8

About 1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one

1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one (PubChem CID 89270239) has the molecular formula C28H27FN2OS and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one
PubChem CID89270239
Molecular FormulaC28H27FN2OS
Molecular Weight458.60 g/mol
Exact Mass458.18
IUPAC Name1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one
SMILES[H]/N=C/c1cc(C(c2ccccc2)C(C)(C)C(=O)C2=CCCS2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C28H27FN2OS/c1-28(2,27(32)25-9-6-16-33-25)26(19-7-4-3-5-8-19)20-10-15-24(21(17-20)18-30)31-23-13-11-22(29)12-14-23/h3-5,7-15,17-18,26,30-31H,6,16H2,1-2H3/b30-18+
InChIKeyGKCZPBMQMSEKTE-UXHLAJHPSA-N
XLogP7.31
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 143670957
4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol
CID 59251174
N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide
CID 59251134
N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
CID 143670961
3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide
CID 89276485
2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide
CID 89268745
N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide
CID 59251112
S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate
CID 89268827
2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
CID 59251179
1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone
CID 166916302
4-[4-(3,4-dihydro-1H-pyridin-2-ylideneamino)-2-methylbutan-2-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 143670942
1-(4-anilino-3-methanimidoylphenyl)-3-methylurea
CID 139442921

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one?
The IUPAC name of 1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one (CID 89270239) is 1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one.
What is the SMILES notation for 1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one?
The canonical SMILES for 1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one is [H]/N=C/c1cc(C(c2ccccc2)C(C)(C)C(=O)C2=CCCS2)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one?
The InChIKey is GKCZPBMQMSEKTE-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H27FN2OS/c1-28(2,27(32)25-9-6-16-33-25)26(19-7-4-3-5-8-19)20-10-15-24(21(17-20)18-30)31-23-13-11-22(29)12-14-23/h3-5,7-15,17-18,26,30-31H,6,16H2,1-2H3/b30-18+.
What are the key properties of 1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one?
1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one has a molecular weight of 458.60 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one is sourced from PubChem (CID 89270239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).