(E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide

C19H21N3O4S — CID 123608335

IUPAC(E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide
SMILESC/C(=C\CCCC(=S)C(=O)NC=O)OCc1nc2ccccc2c(=O)n1C
InChIInChI=1S/C19H21N3O4S/c1-13(7-3-6-10-16(27)18(24)20-12-23)26-11-17-21-15-9-5-4-8-14(15)19(25)22(17)2/h4-5,7-9,12H,3,6,10-11H2,1-2H3,(H,20,23,24)/b13-7+
InChIKeyONARHEFJGNVYCI-NTUHNPAUSA-N
MW387.46 g/mol
LogP2.17
Rot. Bonds9

About (E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide

(E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide (PubChem CID 123608335) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is (E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide.

Molecular Properties

Compound Name(E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide
PubChem CID123608335
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name(E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide
SMILESC/C(=C\CCCC(=S)C(=O)NC=O)OCc1nc2ccccc2c(=O)n1C
InChIInChI=1S/C19H21N3O4S/c1-13(7-3-6-10-16(27)18(24)20-12-23)26-11-17-21-15-9-5-4-8-14(15)19(25)22(17)2/h4-5,7-9,12H,3,6,10-11H2,1-2H3,(H,20,23,24)/b13-7+
InChIKeyONARHEFJGNVYCI-NTUHNPAUSA-N
XLogP2.17
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide?
The IUPAC name of (E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide (CID 123608335) is (E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide.
What is the SMILES notation for (E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide?
The canonical SMILES for (E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide is C/C(=C\CCCC(=S)C(=O)NC=O)OCc1nc2ccccc2c(=O)n1C.
What is the InChIKey of (E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide?
The InChIKey is ONARHEFJGNVYCI-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13(7-3-6-10-16(27)18(24)20-12-23)26-11-17-21-15-9-5-4-8-14(15)19(25)22(17)2/h4-5,7-9,12H,3,6,10-11H2,1-2H3,(H,20,23,24)/b13-7+.
What are the key properties of (E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide?
(E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide has a molecular weight of 387.46 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-formyl-7-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]-2-sulfanylideneoct-6-enamide is sourced from PubChem (CID 123608335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).