diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium

C23H29N4O2S+ — CID 5083501

IUPACdiethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium
SMILESCC[NH+](CC)CCn1c(=S)[nH]c2cc(C(=O)NCCc3ccccc3)ccc2c1=O
InChIInChI=1S/C23H28N4O2S/c1-3-26(4-2)14-15-27-22(29)19-11-10-18(16-20(19)25-23(27)30)21(28)24-13-12-17-8-6-5-7-9-17/h5-11,16H,3-4,12-15H2,1-2H3,(H,24,28)(H,25,30)/p+1
InChIKeyHMNKFVXFJRTQFC-UHFFFAOYSA-O
MW425.58 g/mol
LogP1.96
Rot. Bonds9

About diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium

diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium (PubChem CID 5083501) has the molecular formula C23H29N4O2S+ and a molecular weight of 425.58 g/mol. Its IUPAC name is diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium
PubChem CID5083501
Molecular FormulaC23H29N4O2S+
Molecular Weight425.58 g/mol
Exact Mass425.20
IUPAC Namediethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium
SMILESCC[NH+](CC)CCn1c(=S)[nH]c2cc(C(=O)NCCc3ccccc3)ccc2c1=O
InChIInChI=1S/C23H28N4O2S/c1-3-26(4-2)14-15-27-22(29)19-11-10-18(16-20(19)25-23(27)30)21(28)24-13-12-17-8-6-5-7-9-17/h5-11,16H,3-4,12-15H2,1-2H3,(H,24,28)(H,25,30)/p+1
InChIKeyHMNKFVXFJRTQFC-UHFFFAOYSA-O
XLogP1.96
TPSA71.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl-[2-[(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]ethyl]azanium
CID 3426133
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium
CID 2517903
diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium
CID 2405299
N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5078345
diethyl-[2-[7-(morpholine-4-carbonyl)-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium
CID 5071318
2,4-dioxo-N-(2-phenylethyl)-3-prop-2-enyl-1H-quinazoline-7-carboxamide
CID 3297643
N-[2-(3-chlorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27838953
N'-(cyclopropanecarbonyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 18274672
N-[2-(1H-indol-3-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide
CID 121020867
N-[3-(diethylamino)propyl]-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3426136
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium?
The IUPAC name of diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium (CID 5083501) is diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium?
The canonical SMILES for diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium is CC[NH+](CC)CCn1c(=S)[nH]c2cc(C(=O)NCCc3ccccc3)ccc2c1=O.
What is the InChIKey of diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium?
The InChIKey is HMNKFVXFJRTQFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4O2S/c1-3-26(4-2)14-15-27-22(29)19-11-10-18(16-20(19)25-23(27)30)21(28)24-13-12-17-8-6-5-7-9-17/h5-11,16H,3-4,12-15H2,1-2H3,(H,24,28)(H,25,30)/p+1.
What are the key properties of diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium?
diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium has a molecular weight of 425.58 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[4-oxo-7-(2-phenylethylcarbamoyl)-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium is sourced from PubChem (CID 5083501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).