N-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C23H17N3O3S — CID 24667542

IUPACN-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc4oc5ccccc5c4c3)ccc2c1=O
InChIInChI=1S/C23H17N3O3S/c1-2-26-22(28)16-9-7-13(11-18(16)25-23(26)30)21(27)24-14-8-10-20-17(12-14)15-5-3-4-6-19(15)29-20/h3-12H,2H2,1H3,(H,24,27)(H,25,30)
InChIKeyBFRZOCHEALUUCU-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.23
Rot. Bonds3

About N-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 24667542) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID24667542
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC NameN-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc4oc5ccccc5c4c3)ccc2c1=O
InChIInChI=1S/C23H17N3O3S/c1-2-26-22(28)16-9-7-13(11-18(16)25-23(26)30)21(27)24-14-8-10-20-17(12-14)15-5-3-4-6-19(15)29-20/h3-12H,2H2,1H3,(H,24,27)(H,25,30)
InChIKeyBFRZOCHEALUUCU-UHFFFAOYSA-N
XLogP5.23
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24605772
3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24677303
3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24575698
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24678868
3-ethyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60517563
3-ethyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 34377315
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3593814
3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51120102
3-benzyl-N-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5091458
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
3-ethyl-N-(5-methylhexan-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134061413

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 24667542) is N-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc4oc5ccccc5c4c3)ccc2c1=O.
What is the InChIKey of N-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is BFRZOCHEALUUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S/c1-2-26-22(28)16-9-7-13(11-18(16)25-23(26)30)21(27)24-14-8-10-20-17(12-14)15-5-3-4-6-19(15)29-20/h3-12H,2H2,1H3,(H,24,27)(H,25,30).
What are the key properties of N-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-2-yl-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 24667542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).