(5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C20H20N4O4S — CID 1419267

IUPAC(5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc2cc(/C=C3\C(=O)NC(=S)N3C(C)=O)c(N3CCOCC3)nc2c1
InChIInChI=1S/C20H20N4O4S/c1-12(25)24-17(19(26)22-20(24)29)10-14-9-13-3-4-15(27-2)11-16(13)21-18(14)23-5-7-28-8-6-23/h3-4,9-11H,5-8H2,1-2H3,(H,22,26,29)/b17-10+
InChIKeyDRTNIBPAZLIVHG-LICLKQGHSA-N
MW412.47 g/mol
LogP1.68
Rot. Bonds3

About (5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 1419267) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is (5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID1419267
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name(5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc2cc(/C=C3\C(=O)NC(=S)N3C(C)=O)c(N3CCOCC3)nc2c1
InChIInChI=1S/C20H20N4O4S/c1-12(25)24-17(19(26)22-20(24)29)10-14-9-13-3-4-15(27-2)11-16(13)21-18(14)23-5-7-28-8-6-23/h3-4,9-11H,5-8H2,1-2H3,(H,22,26,29)/b17-10+
InChIKeyDRTNIBPAZLIVHG-LICLKQGHSA-N
XLogP1.68
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1227121
7-methoxy-2-piperidin-1-ylquinoline-3-carbaldehyde
CID 857615
(5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1396739
(5Z)-3-(2-methoxyethyl)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 8721860
1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1277738
(5E)-1-(2,4-dimethoxyphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6505185
4-methoxy-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 45186810
3-methoxy-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 42406671
N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]pent-4-enamide
CID 26341620
(5Z)-5-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2279410
N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 26349948
3,5-dimethoxy-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 26398686

Frequently Asked Questions

What is the IUPAC name of (5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 1419267) is (5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is COc1ccc2cc(/C=C3\C(=O)NC(=S)N3C(C)=O)c(N3CCOCC3)nc2c1.
What is the InChIKey of (5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DRTNIBPAZLIVHG-LICLKQGHSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12(25)24-17(19(26)22-20(24)29)10-14-9-13-3-4-15(27-2)11-16(13)21-18(14)23-5-7-28-8-6-23/h3-4,9-11H,5-8H2,1-2H3,(H,22,26,29)/b17-10+.
What are the key properties of (5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 412.47 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-acetyl-5-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1419267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).