(2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one

C29H37NOS — CID 25059632

IUPAC(2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one
SMILESCC(C)(C)c1ccc(C(=C/C=C/C(=O)N2CCSCC2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H37NOS/c1-28(2,3)24-14-10-22(11-15-24)26(23-12-16-25(17-13-23)29(4,5)6)8-7-9-27(31)30-18-20-32-21-19-30/h7-17H,18-21H2,1-6H3/b9-7+
InChIKeyCVMBUWJBOIDYMS-VQHVLOKHSA-N
MW447.69 g/mol
LogP6.84
Rot. Bonds4

About (2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one

(2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one (PubChem CID 25059632) has the molecular formula C29H37NOS and a molecular weight of 447.69 g/mol. Its IUPAC name is (2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one
PubChem CID25059632
Molecular FormulaC29H37NOS
Molecular Weight447.69 g/mol
Exact Mass447.26
IUPAC Name(2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one
SMILESCC(C)(C)c1ccc(C(=C/C=C/C(=O)N2CCSCC2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H37NOS/c1-28(2,3)24-14-10-22(11-15-24)26(23-12-16-25(17-13-23)29(4,5)6)8-7-9-27(31)30-18-20-32-21-19-30/h7-17H,18-21H2,1-6H3/b9-7+
InChIKeyCVMBUWJBOIDYMS-VQHVLOKHSA-N
XLogP6.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.69
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one
CID 91374846
(2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
CID 25059376
4-tert-butylbenzoic acid;copper
CID 67780260
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386
(E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17377417
2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-cyclopentyl-1-thiomorpholin-4-ylethanone
CID 46024160
(2E,4E)-5-(4-tert-butyl-2-methoxyphenyl)-1-[4-[(2E,4E)-5-(4-tert-butyl-2-methoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]penta-2,4-dien-1-one
CID 22609542
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
(E)-3-(4-tert-butylphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164887

Frequently Asked Questions

What is the IUPAC name of (2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one?
The IUPAC name of (2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one (CID 25059632) is (2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one?
The canonical SMILES for (2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one is CC(C)(C)c1ccc(C(=C/C=C/C(=O)N2CCSCC2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one?
The InChIKey is CVMBUWJBOIDYMS-VQHVLOKHSA-N. The full InChI is InChI=1S/C29H37NOS/c1-28(2,3)24-14-10-22(11-15-24)26(23-12-16-25(17-13-23)29(4,5)6)8-7-9-27(31)30-18-20-32-21-19-30/h7-17H,18-21H2,1-6H3/b9-7+.
What are the key properties of (2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one?
(2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one has a molecular weight of 447.69 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 25059632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).