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

C20H22N4O4S — CID 7928703

IUPAC2-[7-ethyl-3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCCc1cccc2c(/C=C3\C(=O)NC(=S)N(CCOC)C3=O)cn(CC(N)=O)c12
InChIInChI=1S/C20H22N4O4S/c1-3-12-5-4-6-14-13(10-23(17(12)14)11-16(21)25)9-15-18(26)22-20(29)24(19(15)27)7-8-28-2/h4-6,9-10H,3,7-8,11H2,1-2H3,(H2,21,25)(H,22,26,29)/b15-9+
InChIKeyVJZLPYCBNYJHTG-OQLLNIDSSA-N
MW414.49 g/mol
LogP0.96
Rot. Bonds7

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

2-[7-ethyl-3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 7928703) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[7-ethyl-3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[7-ethyl-3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
PubChem CID7928703
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-[7-ethyl-3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
SMILESCCc1cccc2c(/C=C3\C(=O)NC(=S)N(CCOC)C3=O)cn(CC(N)=O)c12
InChIInChI=1S/C20H22N4O4S/c1-3-12-5-4-6-14-13(10-23(17(12)14)11-16(21)25)9-15-18(26)22-20(29)24(19(15)27)7-8-28-2/h4-6,9-10H,3,7-8,11H2,1-2H3,(H2,21,25)(H,22,26,29)/b15-9+
InChIKeyVJZLPYCBNYJHTG-OQLLNIDSSA-N
XLogP0.96
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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

2-[7-ethyl-3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 5198501
2-[7-ethyl-3-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetamide
CID 44714411
1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91970238
2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714198
5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91970231
2-[7-ethyl-3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 3441222
2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714495
2-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 5003949
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126131036
2-[7-ethyl-3-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714469
(5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 21380705
2-[3-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 4556815

Frequently Asked Questions

What is the IUPAC name of 2-[7-ethyl-3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The IUPAC name of 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) is 2-[7-ethyl-3-[(E)-[1-(2-methoxyethyl)-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-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[7-ethyl-3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide is CCc1cccc2c(/C=C3\C(=O)NC(=S)N(CCOC)C3=O)cn(CC(N)=O)c12.
What is the InChIKey of 2-[7-ethyl-3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
The InChIKey is VJZLPYCBNYJHTG-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-3-12-5-4-6-14-13(10-23(17(12)14)11-16(21)25)9-15-18(26)22-20(29)24(19(15)27)7-8-28-2/h4-6,9-10H,3,7-8,11H2,1-2H3,(H2,21,25)(H,22,26,29)/b15-9+.
What are the key properties of 2-[7-ethyl-3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide?
2-[7-ethyl-3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 414.49 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-ethyl-3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 7928703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).