2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one

C22H20OS — CID 142211177

IUPAC2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one
SMILESC=C(C(=O)c1cc(-c2ccccc2)c(C)s1)C1=CC=CCC=C1C
InChIInChI=1S/C22H20OS/c1-15-10-6-4-9-13-19(15)16(2)22(23)21-14-20(17(3)24-21)18-11-7-5-8-12-18/h4-5,7-14H,2,6H2,1,3H3
InChIKeyWAAAMQZNQLDTQL-UHFFFAOYSA-N
MW332.47 g/mol
LogP6.30
Rot. Bonds4

About 2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one

2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one (PubChem CID 142211177) has the molecular formula C22H20OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one
PubChem CID142211177
Molecular FormulaC22H20OS
Molecular Weight332.47 g/mol
Exact Mass332.12
IUPAC Name2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one
SMILESC=C(C(=O)c1cc(-c2ccccc2)c(C)s1)C1=CC=CCC=C1C
InChIInChI=1S/C22H20OS/c1-15-10-6-4-9-13-19(15)16(2)22(23)21-14-20(17(3)24-21)18-11-7-5-8-12-18/h4-5,7-14H,2,6H2,1,3H3
InChIKeyWAAAMQZNQLDTQL-UHFFFAOYSA-N
XLogP6.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile
CID 154582063
ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid
CID 161205106
N,N-dimethyl-4,5-diphenylthiophene-2-carboxamide
CID 20823378
[5-(dimethylamino)-4-phenylthiophen-2-yl]-phenylmethanone
CID 3732236
3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one
CID 143374254
[4-[4-(4-methoxyphenyl)-5-methylthiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 31188365
[4-(2,5-dimethylthiophen-3-yl)phenyl]-phenylmethanone
CID 102480096
7-[[2-(3-phenylphenyl)acetyl]amino]cyclohepta-1,3,6-triene-1-carboxylic acid
CID 143234410
N-benzyl-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxamide
CID 112760256
4-(5-acetyl-2-methylthiophen-3-yl)benzonitrile
CID 42636825
1-azulen-1-ylazulene;2-methylprop-2-enoic acid
CID 175754594
3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one
CID 67166056

Frequently Asked Questions

What is the IUPAC name of 2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one (CID 142211177) is 2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one is C=C(C(=O)c1cc(-c2ccccc2)c(C)s1)C1=CC=CCC=C1C.
What is the InChIKey of 2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is WAAAMQZNQLDTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20OS/c1-15-10-6-4-9-13-19(15)16(2)22(23)21-14-20(17(3)24-21)18-11-7-5-8-12-18/h4-5,7-14H,2,6H2,1,3H3.
What are the key properties of 2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one?
2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 332.47 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methylcyclohepta-1,3,6-trien-1-yl)-1-(5-methyl-4-phenylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 142211177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).