1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one

C18H18FNO2S2 — CID 126814441

IUPAC1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one
SMILESCSc1ccc(C=CC(=O)c2ccc(N3CCOCC3)c(F)c2)s1
InChIInChI=1S/C18H18FNO2S2/c1-23-18-7-4-14(24-18)3-6-17(21)13-2-5-16(15(19)12-13)20-8-10-22-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeyJABFZMPJRWWTLQ-UHFFFAOYSA-N
MW363.48 g/mol
LogP4.34
Rot. Bonds5

About 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one

1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one (PubChem CID 126814441) has the molecular formula C18H18FNO2S2 and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one
PubChem CID126814441
Molecular FormulaC18H18FNO2S2
Molecular Weight363.48 g/mol
Exact Mass363.08
IUPAC Name1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one
SMILESCSc1ccc(C=CC(=O)c2ccc(N3CCOCC3)c(F)c2)s1
InChIInChI=1S/C18H18FNO2S2/c1-23-18-7-4-14(24-18)3-6-17(21)13-2-5-16(15(19)12-13)20-8-10-22-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeyJABFZMPJRWWTLQ-UHFFFAOYSA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.34
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

(E)-1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 8684941
(E)-1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 8684945
3-[3-(3-fluoro-4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 71898468
(E)-3-[5-(4-bromophenyl)furan-2-yl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 47006164
(E)-3-[2-(difluoromethoxy)phenyl]-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8684935
3-(5-ethoxy-2-pyridinyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 71844078
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-fluoro-4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8684982
3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 126814445
1-(3-fluoro-4-morpholin-4-ylphenyl)butan-1-one
CID 723653
2-[(3-fluoro-4-morpholin-4-ylbenzoyl)amino]acetic acid
CID 119350129
ethane;N-(3-fluoro-4-morpholin-4-ylphenyl)acetamide
CID 145422161
N-(2-ethyl-2-hydroxybutyl)-3-fluoro-4-morpholin-4-ylbenzamide
CID 111463405

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one (CID 126814441) is 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one is CSc1ccc(C=CC(=O)c2ccc(N3CCOCC3)c(F)c2)s1.
What is the InChIKey of 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is JABFZMPJRWWTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2S2/c1-23-18-7-4-14(24-18)3-6-17(21)13-2-5-16(15(19)12-13)20-8-10-22-11-9-20/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one?
1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 363.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(5-methylsulfanylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 126814441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).