5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H17N3O4S — CID 71562020

IUPAC5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc2c(c1)c(C=C1C(=O)NC(=S)NC1=O)cn2C(=O)c1cccc2ccccc12
InChIInChI=1S/C25H17N3O4S/c1-32-16-9-10-21-19(12-16)15(11-20-22(29)26-25(33)27-23(20)30)13-28(21)24(31)18-8-4-6-14-5-2-3-7-17(14)18/h2-13H,1H3,(H2,26,27,29,30,33)
InChIKeyGWTLYZWGZAMXMC-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.41
Rot. Bonds3

About 5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 71562020) has the molecular formula C25H17N3O4S and a molecular weight of 455.50 g/mol. Its IUPAC name is 5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID71562020
Molecular FormulaC25H17N3O4S
Molecular Weight455.50 g/mol
Exact Mass455.09
IUPAC Name5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc2c(c1)c(C=C1C(=O)NC(=S)NC1=O)cn2C(=O)c1cccc2ccccc12
InChIInChI=1S/C25H17N3O4S/c1-32-16-9-10-21-19(12-16)15(11-20-22(29)26-25(33)27-23(20)30)13-28(21)24(31)18-8-4-6-14-5-2-3-7-17(14)18/h2-13H,1H3,(H2,26,27,29,30,33)
InChIKeyGWTLYZWGZAMXMC-UHFFFAOYSA-N
XLogP3.41
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.41
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'}

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Related Compounds

N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)biphenyl-4-carboxamide
CID 7354608
[3-(2-Dimethylamino-ethyl)-5-methoxy-indol-1-yl]-phenyl-methanone
CID 9905247
1-{2-[4-(5-Methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 44461306
5-[[5-Methoxy-1-(naphthalene-2-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71562142
N-(2-(5-methoxy-1H-indol-3-yl)ethyl)benzamide
CID 698102
3-((5-methoxy-1-methyl-1H-indol-3-yl)methylene)-N-methyl-2-oxoindoline-5-carboxamide
CID 9820317
4-(4-fluorophenyl)-2-(4-(4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl)butyl)-1H-pyrido[1,2-c]pyrimidine-1,3(2H)-dione
CID 42603468
4-(2-fluorophenyl)-2-(4-(4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl)butyl)-1H-pyrido[1,2-c]pyrimidine-1,3(2H)-dione
CID 42603470
2-(4-(4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl)butyl)-4-phenyl-1H-pyrido[1,2-c]pyrimidine-1,3(2H)-dione
CID 42603616
2-(4-(4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl)butyl)-4-(4-methoxyphenyl)-1H-pyrido[1,2-c]pyrimidine-1,3(2H)-dione
CID 42603618
2-(4-(4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl)butyl)-4-p-tolyl-1H-pyrido[1,2-c]pyrimidine-1,3(2H)-dione
CID 42603752
2-{4-[4-(5-Methoxy-1H-indol-3-yl)-piperidin-1-yl]-butyl}-4-(4-methoxy-phenyl)-5,6,7,8-tetrahydro-pyrido[1,2-c]pyrimidine-1,3-dione
CID 44515811

Frequently Asked Questions

What is the IUPAC name of 5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 71562020) is 5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc2c(c1)c(C=C1C(=O)NC(=S)NC1=O)cn2C(=O)c1cccc2ccccc12.
What is the InChIKey of 5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GWTLYZWGZAMXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O4S/c1-32-16-9-10-21-19(12-16)15(11-20-22(29)26-25(33)27-23(20)30)13-28(21)24(31)18-8-4-6-14-5-2-3-7-17(14)18/h2-13H,1H3,(H2,26,27,29,30,33).
What are the key properties of 5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 455.50 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methoxy-1-(naphthalene-1-carbonyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 71562020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).