N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane

C28H40N4O4S2 — CID 143637724

IUPACN-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane
SMILESCC.CCC(=O)NCCCN1/C(=C/C=C/C=C2C(=O)NC(=S)NC2=O)C(C)(C)c2cc(S(C)(C)O)ccc21
InChIInChI=1S/C26H34N4O4S2.C2H6/c1-6-22(31)27-14-9-15-30-20-13-12-17(36(4,5)34)16-19(20)26(2,3)21(30)11-8-7-10-18-23(32)28-25(35)29-24(18)33;1-2/h7-8,10-13,16,34H,6,9,14-15H2,1-5H3,(H,27,31)(H2,28,29,32,33,35);1-2H3/b8-7+,21-11+;
InChIKeyQGBYEAGLVSFHMG-JSGBGLPMSA-N
MW560.79 g/mol
LogP4.52
Rot. Bonds8

About N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane

N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane (PubChem CID 143637724) has the molecular formula C28H40N4O4S2 and a molecular weight of 560.79 g/mol. Its IUPAC name is N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane.

Molecular Properties

Compound NameN-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane
PubChem CID143637724
Molecular FormulaC28H40N4O4S2
Molecular Weight560.79 g/mol
Exact Mass560.25
IUPAC NameN-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane
SMILESCC.CCC(=O)NCCCN1/C(=C/C=C/C=C2C(=O)NC(=S)NC2=O)C(C)(C)c2cc(S(C)(C)O)ccc21
InChIInChI=1S/C26H34N4O4S2.C2H6/c1-6-22(31)27-14-9-15-30-20-13-12-17(36(4,5)34)16-19(20)26(2,3)21(30)11-8-7-10-18-23(32)28-25(35)29-24(18)33;1-2/h7-8,10-13,16,34H,6,9,14-15H2,1-5H3,(H,27,31)(H2,28,29,32,33,35);1-2H3/b8-7+,21-11+;
InChIKeyQGBYEAGLVSFHMG-JSGBGLPMSA-N
XLogP4.52
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.79
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane 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

N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide
CID 143637718
N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide
CID 143637647
1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate
CID 126455644
(2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide
CID 143637645
(2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 169450544
(2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 89289382
potassium (2E)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 123132162
1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 163285572
3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 58625612
(2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 10259074
potassium (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]indole-5-sulfonate
CID 51346558
1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 142716239

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane?
The IUPAC name of N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane (CID 143637724) is N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane.
What is the SMILES notation for N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane?
The canonical SMILES for N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane is CC.CCC(=O)NCCCN1/C(=C/C=C/C=C2C(=O)NC(=S)NC2=O)C(C)(C)c2cc(S(C)(C)O)ccc21.
What is the InChIKey of N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane?
The InChIKey is QGBYEAGLVSFHMG-JSGBGLPMSA-N. The full InChI is InChI=1S/C26H34N4O4S2.C2H6/c1-6-22(31)27-14-9-15-30-20-13-12-17(36(4,5)34)16-19(20)26(2,3)21(30)11-8-7-10-18-23(32)28-25(35)29-24(18)33;1-2/h7-8,10-13,16,34H,6,9,14-15H2,1-5H3,(H,27,31)(H2,28,29,32,33,35);1-2H3/b8-7+,21-11+;.
What are the key properties of N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane?
N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane has a molecular weight of 560.79 g/mol, XLogP of 4.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane is sourced from PubChem (CID 143637724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).