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

C21H20N4O3S — CID 6870854

IUPACN-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESC=C(C)Cn1c(SCC(=O)N/N=C/c2cccc(O)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H20N4O3S/c1-14(2)12-25-20(28)17-8-3-4-9-18(17)23-21(25)29-13-19(27)24-22-11-15-6-5-7-16(26)10-15/h3-11,26H,1,12-13H2,2H3,(H,24,27)/b22-11+
InChIKeySVHLCBZPEIXHDW-SSDVNMTOSA-N
MW408.48 g/mol
LogP2.92
Rot. Bonds7

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

N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6870854) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID6870854
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESC=C(C)Cn1c(SCC(=O)N/N=C/c2cccc(O)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H20N4O3S/c1-14(2)12-25-20(28)17-8-3-4-9-18(17)23-21(25)29-13-19(27)24-22-11-15-6-5-7-16(26)10-15/h3-11,26H,1,12-13H2,2H3,(H,24,27)/b22-11+
InChIKeySVHLCBZPEIXHDW-SSDVNMTOSA-N
XLogP2.92
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6870854) is N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is C=C(C)Cn1c(SCC(=O)N/N=C/c2cccc(O)c2)nc2ccccc2c1=O.
What is the InChIKey of N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is SVHLCBZPEIXHDW-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14(2)12-25-20(28)17-8-3-4-9-18(17)23-21(25)29-13-19(27)24-22-11-15-6-5-7-16(26)10-15/h3-11,26H,1,12-13H2,2H3,(H,24,27)/b22-11+.
What are the key properties of N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 408.48 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6870854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).