(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one

C23H25N3O2S — CID 145445257

IUPAC(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one
SMILESCC1C(N(C)CCO)=CC=C2C=C(/C=C3/N=C(c4ccccc4)N(C)C3=O)SC21
InChIInChI=1S/C23H25N3O2S/c1-15-20(25(2)11-12-27)10-9-17-13-18(29-21(15)17)14-19-23(28)26(3)22(24-19)16-7-5-4-6-8-16/h4-10,13-15,21,27H,11-12H2,1-3H3/b19-14+
InChIKeyJYMVIEZGWFODFM-XMHGGMMESA-N
MW407.54 g/mol
LogP3.17
Rot. Bonds5

About (5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one

(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one (PubChem CID 145445257) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one
PubChem CID145445257
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one
SMILESCC1C(N(C)CCO)=CC=C2C=C(/C=C3/N=C(c4ccccc4)N(C)C3=O)SC21
InChIInChI=1S/C23H25N3O2S/c1-15-20(25(2)11-12-27)10-9-17-13-18(29-21(15)17)14-19-23(28)26(3)22(24-19)16-7-5-4-6-8-16/h4-10,13-15,21,27H,11-12H2,1-3H3/b19-14+
InChIKeyJYMVIEZGWFODFM-XMHGGMMESA-N
XLogP3.17
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one with MolForge

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Related Compounds

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-phenylimidazol-4-one
CID 46898573
5-[(4-chlorophenyl)methylidene]-3-methyl-2-phenylimidazol-4-one
CID 71951452
sodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate
CID 20731528
(5Z)-5-(ethoxymethylidene)-3-methyl-2-phenylimidazol-4-one
CID 59921584
3-[2-hydroxyethyl(methyl)amino]-1-[2-(4-methoxyphenoxy)ethyl]-4-phenylpyrrole-2,5-dione
CID 110559500
2-[4-[(2-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetic acid
CID 5072268
(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one
CID 168727613
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-[(4E)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]ethyl]-2-phenylimidazol-4-one
CID 6532748
(5E)-3-(4-methoxyanilino)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 1273965
N-methyl-N-[4-[(4E)-5-oxo-4-[(4-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]phenyl]acetamide
CID 26476935
[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl] 4-methoxybenzenesulfonate
CID 6478456
5-[(4-hydroxyphenyl)methylidene]-3-(4-methoxyanilino)-2-phenylimidazol-4-one
CID 1275583

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one?
The IUPAC name of (5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one (CID 145445257) is (5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one.
What is the SMILES notation for (5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one?
The canonical SMILES for (5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one is CC1C(N(C)CCO)=CC=C2C=C(/C=C3/N=C(c4ccccc4)N(C)C3=O)SC21.
What is the InChIKey of (5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one?
The InChIKey is JYMVIEZGWFODFM-XMHGGMMESA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-15-20(25(2)11-12-27)10-9-17-13-18(29-21(15)17)14-19-23(28)26(3)22(24-19)16-7-5-4-6-8-16/h4-10,13-15,21,27H,11-12H2,1-3H3/b19-14+.
What are the key properties of (5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one?
(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one has a molecular weight of 407.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one is sourced from PubChem (CID 145445257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).