diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium

C20H25N4O3S+ — CID 2517903

IUPACdiethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium
SMILESCC[NH+](CC)CCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1
InChIInChI=1S/C20H24N4O3S/c1-3-23(4-2)10-9-21-18(25)14-7-8-16-17(12-14)22-20(28)24(19(16)26)13-15-6-5-11-27-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,21,25)(H,22,28)/p+1
InChIKeyVQFRGLRYWYPTFP-UHFFFAOYSA-O
MW401.51 g/mol
LogP1.35
Rot. Bonds8

About diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium

diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium (PubChem CID 2517903) has the molecular formula C20H25N4O3S+ and a molecular weight of 401.51 g/mol. Its IUPAC name is diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium
PubChem CID2517903
Molecular FormulaC20H25N4O3S+
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Namediethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium
SMILESCC[NH+](CC)CCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1
InChIInChI=1S/C20H24N4O3S/c1-3-23(4-2)10-9-21-18(25)14-7-8-16-17(12-14)22-20(28)24(19(16)26)13-15-6-5-11-27-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,21,25)(H,22,28)/p+1
InChIKeyVQFRGLRYWYPTFP-UHFFFAOYSA-O
XLogP1.35
TPSA84.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium with MolForge

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Related Compounds

diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium
CID 3426133
3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4607987
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3237100
diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium
CID 5083501
N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 86913037
3-ethyl-N-[2-(furan-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 47051903
N-[2-(furan-2-carbonylamino)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38228234
N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5078345
3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 866383
3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4597377
3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51120102
N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27683039

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium?
The IUPAC name of diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium (CID 2517903) is diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium is CC[NH+](CC)CCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1.
What is the InChIKey of diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium?
The InChIKey is VQFRGLRYWYPTFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4O3S/c1-3-23(4-2)10-9-21-18(25)14-7-8-16-17(12-14)22-20(28)24(19(16)26)13-15-6-5-11-27-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,21,25)(H,22,28)/p+1.
What are the key properties of diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium?
diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium has a molecular weight of 401.51 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium is sourced from PubChem (CID 2517903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).