N-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide

C21H17N3O3S — CID 4167318

IUPACN-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide
SMILESO=C(NCc1ccco1)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C21H17N3O3S/c25-19(22-12-16-4-3-11-27-16)15-9-7-14(8-10-15)13-24-20(26)17-5-1-2-6-18(17)23-21(24)28/h1-11H,12-13H2,(H,22,25)(H,23,28)
InChIKeyHIZSUNOZFDJREP-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.63
Rot. Bonds5

About N-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide

N-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide (PubChem CID 4167318) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide
PubChem CID4167318
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide
SMILESO=C(NCc1ccco1)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C21H17N3O3S/c25-19(22-12-16-4-3-11-27-16)15-9-7-14(8-10-15)13-24-20(26)17-5-1-2-6-18(17)23-21(24)28/h1-11H,12-13H2,(H,22,25)(H,23,28)
InChIKeyHIZSUNOZFDJREP-UHFFFAOYSA-N
XLogP3.63
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide (CID 4167318) is N-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide is O=C(NCc1ccco1)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide?
The InChIKey is HIZSUNOZFDJREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-19(22-12-16-4-3-11-27-16)15-9-7-14(8-10-15)13-24-20(26)17-5-1-2-6-18(17)23-21(24)28/h1-11H,12-13H2,(H,22,25)(H,23,28).
What are the key properties of N-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide?
N-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide has a molecular weight of 391.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide is sourced from PubChem (CID 4167318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).