3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone

C27H25NO2S2 — CID 159526909

IUPAC3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone
SMILESCN(C)C=C(C(=O)c1cccs1)c1ccccc1.O=C(Cc1ccccc1)c1cccs1
InChIInChI=1S/C15H15NOS.C12H10OS/c1-16(2)11-13(12-7-4-3-5-8-12)15(17)14-9-6-10-18-14;13-11(12-7-4-8-14-12)9-10-5-2-1-3-6-10/h3-11H,1-2H3;1-8H,9H2
InChIKeyMCMROPIVQFQTLI-UHFFFAOYSA-N
MW459.64 g/mol
LogP6.71
Rot. Bonds7

About 3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone

3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone (PubChem CID 159526909) has the molecular formula C27H25NO2S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone
PubChem CID159526909
Molecular FormulaC27H25NO2S2
Molecular Weight459.64 g/mol
Exact Mass459.13
IUPAC Name3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone
SMILESCN(C)C=C(C(=O)c1cccs1)c1ccccc1.O=C(Cc1ccccc1)c1cccs1
InChIInChI=1S/C15H15NOS.C12H10OS/c1-16(2)11-13(12-7-4-3-5-8-12)15(17)14-9-6-10-18-14;13-11(12-7-4-8-14-12)9-10-5-2-1-3-6-10/h3-11H,1-2H3;1-8H,9H2
InChIKeyMCMROPIVQFQTLI-UHFFFAOYSA-N
XLogP6.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-2-thiophen-2-ylethane-1,2-dione
CID 2175267
3-(dimethylamino)-1,2-diphenylprop-2-en-1-one;ethane
CID 90689450
2-(4-bromophenyl)-1-thiophen-2-ylethanone
CID 12751639
2-[4-[4-(2-oxo-2-thiophen-2-ylethyl)anilino]phenyl]-1-thiophen-2-ylethanone
CID 160839324
1-(4-methylphenyl)-2-[4-[4-(2-oxo-2-thiophen-2-ylethyl)benzoyl]phenyl]ethanone
CID 158137220
2-phenyl-1-thiophen-2-ylprop-2-en-1-one
CID 3007406
1-(dimethylamino)-2-phenylhex-1-en-3-one
CID 67384334
N-methyl-2-oxo-N-phenyl-2-thiophen-2-ylacetamide
CID 82118278
N-benzyl-2-oxo-2-thiophen-2-ylacetamide
CID 13301283
2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione
CID 2802249
4-[benzyl(ethyl)amino]-1-thiophen-2-ylbutan-1-one
CID 60687710
[(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate
CID 154723206

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone?
The IUPAC name of 3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone (CID 159526909) is 3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone.
What is the SMILES notation for 3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone?
The canonical SMILES for 3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone is CN(C)C=C(C(=O)c1cccs1)c1ccccc1.O=C(Cc1ccccc1)c1cccs1.
What is the InChIKey of 3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone?
The InChIKey is MCMROPIVQFQTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS.C12H10OS/c1-16(2)11-13(12-7-4-3-5-8-12)15(17)14-9-6-10-18-14;13-11(12-7-4-8-14-12)9-10-5-2-1-3-6-10/h3-11H,1-2H3;1-8H,9H2.
What are the key properties of 3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone?
3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone has a molecular weight of 459.64 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone is sourced from PubChem (CID 159526909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).