N-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H20N4O2S — CID 6870853

IUPACN-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESC=C(C)Cn1c(SCC(=O)N/N=C/c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C21H20N4O2S/c1-15(2)13-25-20(27)17-10-6-7-11-18(17)23-21(25)28-14-19(26)24-22-12-16-8-4-3-5-9-16/h3-12H,1,13-14H2,2H3,(H,24,26)/b22-12+
InChIKeyCNPDHTGZJHUMHH-WSDLNYQXSA-N
MW392.48 g/mol
LogP3.21
Rot. Bonds7

About N-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6870853) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID6870853
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESC=C(C)Cn1c(SCC(=O)N/N=C/c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C21H20N4O2S/c1-15(2)13-25-20(27)17-10-6-7-11-18(17)23-21(25)28-14-19(26)24-22-12-16-8-4-3-5-9-16/h3-12H,1,13-14H2,2H3,(H,24,26)/b22-12+
InChIKeyCNPDHTGZJHUMHH-WSDLNYQXSA-N
XLogP3.21
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6870853) is N-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is C=C(C)Cn1c(SCC(=O)N/N=C/c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of N-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is CNPDHTGZJHUMHH-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-15(2)13-25-20(27)17-10-6-7-11-18(17)23-21(25)28-14-19(26)24-22-12-16-8-4-3-5-9-16/h3-12H,1,13-14H2,2H3,(H,24,26)/b22-12+.
What are the key properties of N-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 392.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6870853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).