1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one

C31H25NOS — CID 20821436

IUPAC1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one
SMILESCC(=O)CNc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)s2)c1
InChIInChI=1S/C31H25NOS/c1-22(33)21-32-26-16-10-15-25(19-26)27-17-8-9-18-28(27)30-20-29(23-11-4-2-5-12-23)31(34-30)24-13-6-3-7-14-24/h2-20,32H,21H2,1H3
InChIKeyQMMDXBSALAHAFK-UHFFFAOYSA-N
MW459.61 g/mol
LogP8.42
Rot. Bonds7

About 1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one

1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one (PubChem CID 20821436) has the molecular formula C31H25NOS and a molecular weight of 459.61 g/mol. Its IUPAC name is 1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one.

Molecular Properties

Compound Name1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one
PubChem CID20821436
Molecular FormulaC31H25NOS
Molecular Weight459.61 g/mol
Exact Mass459.17
IUPAC Name1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one
SMILESCC(=O)CNc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)s2)c1
InChIInChI=1S/C31H25NOS/c1-22(33)21-32-26-16-10-15-25(19-26)27-17-8-9-18-28(27)30-20-29(23-11-4-2-5-12-23)31(34-30)24-13-6-3-7-14-24/h2-20,32H,21H2,1H3
InChIKeyQMMDXBSALAHAFK-UHFFFAOYSA-N
XLogP8.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloroanilino)propan-2-one
CID 21364413
1-[3-(2-hydroxyethyl)anilino]propan-2-one
CID 174381535
1-[4-(2-oxopropylamino)anilino]propan-2-one
CID 141317857
2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane
CID 159380134
5-(2-methoxyphenyl)-2,3-diphenylthiophene
CID 54166274
2-(3-bromoanilino)-N-(2-phenylphenyl)acetamide
CID 9080400
1-(3-nitroanilino)propan-2-one
CID 141021170
2-anilinoacetic acid;hydrazine
CID 67393863
3-(3-methoxyphenyl)-2,5-diphenylthiophene
CID 86108193
(2S)-2-[(2-anilinoacetyl)amino]-3-hydroxypropanoic acid
CID 61161925
N-(2-methylprop-2-enyl)aniline;hydrochloride
CID 86147547
potassium;sodium;2-anilinoacetic acid;hydride
CID 174390322

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one?
The IUPAC name of 1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one (CID 20821436) is 1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one.
What is the SMILES notation for 1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one?
The canonical SMILES for 1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one is CC(=O)CNc1cccc(-c2ccccc2-c2cc(-c3ccccc3)c(-c3ccccc3)s2)c1.
What is the InChIKey of 1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one?
The InChIKey is QMMDXBSALAHAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NOS/c1-22(33)21-32-26-16-10-15-25(19-26)27-17-8-9-18-28(27)30-20-29(23-11-4-2-5-12-23)31(34-30)24-13-6-3-7-14-24/h2-20,32H,21H2,1H3.
What are the key properties of 1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one?
1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one has a molecular weight of 459.61 g/mol, XLogP of 8.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4,5-diphenylthiophen-2-yl)phenyl]anilino]propan-2-one is sourced from PubChem (CID 20821436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).