N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H22N4O3S — CID 135517152

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESC=C(C)Cn1c(SCC(=O)N/N=C/c2c(O)ccc3ccccc23)nc2ccccc2c1=O
InChIInChI=1S/C25H22N4O3S/c1-16(2)14-29-24(32)19-9-5-6-10-21(19)27-25(29)33-15-23(31)28-26-13-20-18-8-4-3-7-17(18)11-12-22(20)30/h3-13,30H,1,14-15H2,2H3,(H,28,31)/b26-13+
InChIKeyMXBSJACLKSVDLG-LGJNPRDNSA-N
MW458.54 g/mol
LogP4.07
Rot. Bonds7

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 135517152) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID135517152
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESC=C(C)Cn1c(SCC(=O)N/N=C/c2c(O)ccc3ccccc23)nc2ccccc2c1=O
InChIInChI=1S/C25H22N4O3S/c1-16(2)14-29-24(32)19-9-5-6-10-21(19)27-25(29)33-15-23(31)28-26-13-20-18-8-4-3-7-17(18)11-12-22(20)30/h3-13,30H,1,14-15H2,2H3,(H,28,31)/b26-13+
InChIKeyMXBSJACLKSVDLG-LGJNPRDNSA-N
XLogP4.07
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 135517152) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is C=C(C)Cn1c(SCC(=O)N/N=C/c2c(O)ccc3ccccc23)nc2ccccc2c1=O.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is MXBSJACLKSVDLG-LGJNPRDNSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-16(2)14-29-24(32)19-9-5-6-10-21(19)27-25(29)33-15-23(31)28-26-13-20-18-8-4-3-7-17(18)11-12-22(20)30/h3-13,30H,1,14-15H2,2H3,(H,28,31)/b26-13+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 458.54 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135517152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).