(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

C17H19NOS — CID 8727391

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(C)s1
InChIInChI=1S/C17H19NOS/c1-12-11-16(13(2)20-12)17(19)10-7-14-5-8-15(9-6-14)18(3)4/h5-11H,1-4H3/b10-7+
InChIKeyJFOKHKHFBWYYID-JXMROGBWSA-N
MW285.41 g/mol
LogP4.33
Rot. Bonds4

About (E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (PubChem CID 8727391) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
PubChem CID8727391
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(C)s1
InChIInChI=1S/C17H19NOS/c1-12-11-16(13(2)20-12)17(19)10-7-14-5-8-15(9-6-14)18(3)4/h5-11H,1-4H3/b10-7+
InChIKeyJFOKHKHFBWYYID-JXMROGBWSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 7973231
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8727394
(E)-1-(2,4-dihydroxy-3,5-diiodophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 11731191
(2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 127041913
(E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
CID 52949906
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 9448472
1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222
(E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540862
5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-6-methoxy-1,3-benzoxathiol-2-one
CID 16724847
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate
CID 7346874
(E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 11487096
3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one
CID 67867669

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (CID 8727391) is (E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(C)s1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The InChIKey is JFOKHKHFBWYYID-JXMROGBWSA-N. The full InChI is InChI=1S/C17H19NOS/c1-12-11-16(13(2)20-12)17(19)10-7-14-5-8-15(9-6-14)18(3)4/h5-11H,1-4H3/b10-7+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one has a molecular weight of 285.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is sourced from PubChem (CID 8727391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).