N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C21H21N5O3S — CID 86913037

IUPACN-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCC(C)n1nccc1NC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1
InChIInChI=1S/C21H21N5O3S/c1-3-13(2)26-18(8-9-22-26)24-19(27)14-6-7-16-17(11-14)23-21(30)25(20(16)28)12-15-5-4-10-29-15/h4-11,13H,3,12H2,1-2H3,(H,23,30)(H,24,27)
InChIKeyGOGXXRAYZRDJQR-UHFFFAOYSA-N
MW423.50 g/mol
LogP4.12
Rot. Bonds6

About N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 86913037) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID86913037
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCC(C)n1nccc1NC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1
InChIInChI=1S/C21H21N5O3S/c1-3-13(2)26-18(8-9-22-26)24-19(27)14-6-7-16-17(11-14)23-21(30)25(20(16)28)12-15-5-4-10-29-15/h4-11,13H,3,12H2,1-2H3,(H,23,30)(H,24,27)
InChIKeyGOGXXRAYZRDJQR-UHFFFAOYSA-N
XLogP4.12
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4607987
4-oxo-N-(2-propan-2-ylpyrazol-3-yl)-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 30183570
diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium
CID 2517903
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3237100
3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 866383
3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51120102
N-[(2R)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032853
N-(2-butan-2-ylpyrazol-3-yl)-4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzamide
CID 78829285
3-ethyl-N-(5-methylhexan-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134061413
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
3-ethyl-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24605772
N-(2-butan-2-ylpyrazol-3-yl)-3-ethoxy-4-methoxybenzamide
CID 78778552

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 86913037) is N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCC(C)n1nccc1NC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1.
What is the InChIKey of N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is GOGXXRAYZRDJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-3-13(2)26-18(8-9-22-26)24-19(27)14-6-7-16-17(11-14)23-21(30)25(20(16)28)12-15-5-4-10-29-15/h4-11,13H,3,12H2,1-2H3,(H,23,30)(H,24,27).
What are the key properties of N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 86913037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).