(E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one

C19H21NO2S — CID 8727394

IUPAC(E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)c(C)s1
InChIInChI=1S/C19H21NO2S/c1-14-13-18(15(2)23-14)19(21)8-5-16-3-6-17(7-4-16)20-9-11-22-12-10-20/h3-8,13H,9-12H2,1-2H3/b8-5+
InChIKeyHMZYKIPQSGPSKV-VMPITWQZSA-N
MW327.45 g/mol
LogP4.10
Rot. Bonds4

About (E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one

(E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 8727394) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
PubChem CID8727394
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name(E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)c(C)s1
InChIInChI=1S/C19H21NO2S/c1-14-13-18(15(2)23-14)19(21)8-5-16-3-6-17(7-4-16)20-9-11-22-12-10-20/h3-8,13H,9-12H2,1-2H3/b8-5+
InChIKeyHMZYKIPQSGPSKV-VMPITWQZSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 7973231
1,5-bis(4-morpholin-4-ylphenyl)penta-1,4-dien-3-one
CID 57031748
(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 8727391
4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzaldehyde
CID 6079708
methyl (E)-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 91689830
(E)-1-(4-bromophenyl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8685378
ethyl 3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 134129593
(E)-1-(6-methoxynaphthalen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 7947303
4-[4-[2-(4-morpholin-4-ylphenyl)ethenyl]phenyl]morpholine
CID 141350180
ethyl 3,5-dimethyl-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211611
N-hydroxy-3-[3-[3-(2-methyl-3-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 173066122

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 8727394) is (E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)c(C)s1.
What is the InChIKey of (E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is HMZYKIPQSGPSKV-VMPITWQZSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-14-13-18(15(2)23-14)19(21)8-5-16-3-6-17(7-4-16)20-9-11-22-12-10-20/h3-8,13H,9-12H2,1-2H3/b8-5+.
What are the key properties of (E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 327.45 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 8727394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).