2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide

C22H18N4O3S — CID 124550805

IUPAC2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCc1ccccc1N1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C22H18N4O3S/c1-13-6-2-4-8-17(13)26-21(29)16(20(28)24-22(26)30)10-14-11-25(12-19(23)27)18-9-5-3-7-15(14)18/h2-11H,12H2,1H3,(H2,23,27)(H,24,28,30)/b16-10+
InChIKeyJZTPRBOJTGFUKA-MHWRWJLKSA-N
MW418.48 g/mol
LogP2.27
Rot. Bonds4

About 2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide

2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 124550805) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
PubChem CID124550805
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCc1ccccc1N1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C22H18N4O3S/c1-13-6-2-4-8-17(13)26-21(29)16(20(28)24-22(26)30)10-14-11-25(12-19(23)27)18-9-5-3-7-15(14)18/h2-11H,12H2,1H3,(H2,23,27)(H,24,28,30)/b16-10+
InChIKeyJZTPRBOJTGFUKA-MHWRWJLKSA-N
XLogP2.27
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
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

2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 4556815
2-[3-[[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 3491789
(5E)-1-(2-methylphenyl)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242546
2-[3-[[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 1006105
2-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 5003949
2-[3-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124549382
ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1341368
2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 6378027
2-[3-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 3985870
(5E)-1-(2,3-dimethylphenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126133650
1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71966953
2-[3-[(Z)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366303

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The IUPAC name of 2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide (CID 124550805) is 2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide is Cc1ccccc1N1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)C(=O)NC1=S.
What is the InChIKey of 2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The InChIKey is JZTPRBOJTGFUKA-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-13-6-2-4-8-17(13)26-21(29)16(20(28)24-22(26)30)10-14-11-25(12-19(23)27)18-9-5-3-7-15(14)18/h2-11H,12H2,1H3,(H2,23,27)(H,24,28,30)/b16-10+.
What are the key properties of 2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 418.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 124550805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).