1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H21N3O3S — CID 73264448

IUPAC1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccccc1N1C(=O)C(=Cc2cccn2-c2ccc(OC)cc2)C(=O)NC1=S
InChIInChI=1S/C24H21N3O3S/c1-3-16-7-4-5-9-21(16)27-23(29)20(22(28)25-24(27)31)15-18-8-6-14-26(18)17-10-12-19(30-2)13-11-17/h4-15H,3H2,1-2H3,(H,25,28,31)
InChIKeyGHDQVUQZWGXGRM-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.88
Rot. Bonds5

About 1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 73264448) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID73264448
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccccc1N1C(=O)C(=Cc2cccn2-c2ccc(OC)cc2)C(=O)NC1=S
InChIInChI=1S/C24H21N3O3S/c1-3-16-7-4-5-9-21(16)27-23(29)20(22(28)25-24(27)31)15-18-8-6-14-26(18)17-10-12-19(30-2)13-11-17/h4-15H,3H2,1-2H3,(H,25,28,31)
InChIKeyGHDQVUQZWGXGRM-UHFFFAOYSA-N
XLogP3.88
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126174051
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126027012
(5E)-1-(2,4-dimethoxyphenyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126102182
(5E)-1-(4-methoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021626
(5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1323564
(5E)-1-(2,4-dimethoxyphenyl)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126115430
(5E)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126251810
(5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7100559
(5E)-1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 50856926
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1341940
4-[2-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 4270446
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126080964

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 73264448) is 1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccccc1N1C(=O)C(=Cc2cccn2-c2ccc(OC)cc2)C(=O)NC1=S.
What is the InChIKey of 1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GHDQVUQZWGXGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-3-16-7-4-5-9-21(16)27-23(29)20(22(28)25-24(27)31)15-18-8-6-14-26(18)17-10-12-19(30-2)13-11-17/h4-15H,3H2,1-2H3,(H,25,28,31).
What are the key properties of 1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 431.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 73264448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).