3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one

C22H26N2O2S — CID 68712042

IUPAC3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one
SMILESCSC(=CC(=O)c1ccccc1)Nc1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C22H26N2O2S/c1-27-22(17-21(25)18-7-3-2-4-8-18)23-19-9-11-20(12-10-19)26-16-15-24-13-5-6-14-24/h2-4,7-12,17,23H,5-6,13-16H2,1H3
InChIKeyRRQQUCFTYROOCY-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.66
Rot. Bonds9

About 3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one

3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one (PubChem CID 68712042) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one
PubChem CID68712042
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one
SMILESCSC(=CC(=O)c1ccccc1)Nc1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C22H26N2O2S/c1-27-22(17-21(25)18-7-3-2-4-8-18)23-19-9-11-20(12-10-19)26-16-15-24-13-5-6-14-24/h2-4,7-12,17,23H,5-6,13-16H2,1H3
InChIKeyRRQQUCFTYROOCY-UHFFFAOYSA-N
XLogP4.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one
CID 162367138
1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 140994444
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
CID 100669515
ethyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836577
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide
CID 100689409
4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 122087184
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide
CID 71993668
1-methoxy-N-[4-(2-piperidin-1-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100702903
(E)-1-(2-chlorophenyl)-2-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 6433865

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one?
The IUPAC name of 3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one (CID 68712042) is 3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one?
The canonical SMILES for 3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one is CSC(=CC(=O)c1ccccc1)Nc1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one?
The InChIKey is RRQQUCFTYROOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-27-22(17-21(25)18-7-3-2-4-8-18)23-19-9-11-20(12-10-19)26-16-15-24-13-5-6-14-24/h2-4,7-12,17,23H,5-6,13-16H2,1H3.
What are the key properties of 3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one?
3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one has a molecular weight of 382.53 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one is sourced from PubChem (CID 68712042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).