2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide

C23H19FN4O3S — CID 5198501

IUPAC2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCCc1cccc2c(C=C3C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)cn(CC(N)=O)c12
InChIInChI=1S/C23H19FN4O3S/c1-2-13-4-3-5-17-14(11-27(20(13)17)12-19(25)29)10-18-21(30)26-23(32)28(22(18)31)16-8-6-15(24)7-9-16/h3-11H,2,12H2,1H3,(H2,25,29)(H,26,30,32)
InChIKeyVVBFBNUUTJHQSH-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.66
Rot. Bonds5

About 2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide

2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 5198501) has the molecular formula C23H19FN4O3S and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
PubChem CID5198501
Molecular FormulaC23H19FN4O3S
Molecular Weight450.50 g/mol
Exact Mass450.12
IUPAC Name2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCCc1cccc2c(C=C3C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)cn(CC(N)=O)c12
InChIInChI=1S/C23H19FN4O3S/c1-2-13-4-3-5-17-14(11-27(20(13)17)12-19(25)29)10-18-21(30)26-23(32)28(22(18)31)16-8-6-15(24)7-9-16/h3-11H,2,12H2,1H3,(H2,25,29)(H,26,30,32)
InChIKeyVVBFBNUUTJHQSH-UHFFFAOYSA-N
XLogP2.66
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.66
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-[7-ethyl-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714411
2-[7-ethyl-3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 7928703
2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 4556815
2-[3-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124549382
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-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
CID 126387114
2-[3-[[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 3491789
ethyl 2-[3-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3942362
2-[3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124550805
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-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 3143630
(5E)-5-[(1-ethylindol-3-yl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7328677

Frequently Asked Questions

What is the IUPAC name of 2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The IUPAC name of 2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide (CID 5198501) is 2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide is CCc1cccc2c(C=C3C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)cn(CC(N)=O)c12.
What is the InChIKey of 2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The InChIKey is VVBFBNUUTJHQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3S/c1-2-13-4-3-5-17-14(11-27(20(13)17)12-19(25)29)10-18-21(30)26-23(32)28(22(18)31)16-8-6-15(24)7-9-16/h3-11H,2,12H2,1H3,(H2,25,29)(H,26,30,32).
What are the key properties of 2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 450.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 5198501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).