ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate

C21H28N4O4S — CID 73453160

IUPACethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCCCN2C(=O)C3C=CC=CC3=NC2=S)CC1
InChIInChI=1S/C21H28N4O4S/c1-2-29-21(28)24-14-12-23(13-15-24)18(26)10-4-3-7-11-25-19(27)16-8-5-6-9-17(16)22-20(25)30/h5-6,8-9,16H,2-4,7,10-15H2,1H3
InChIKeyGRWHWFQGHJGNOA-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.16
Rot. Bonds7

About ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate

ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate (PubChem CID 73453160) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate
PubChem CID73453160
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Nameethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCCCN2C(=O)C3C=CC=CC3=NC2=S)CC1
InChIInChI=1S/C21H28N4O4S/c1-2-29-21(28)24-14-12-23(13-15-24)18(26)10-4-3-7-11-25-19(27)16-8-5-6-9-17(16)22-20(25)30/h5-6,8-9,16H,2-4,7,10-15H2,1H3
InChIKeyGRWHWFQGHJGNOA-UHFFFAOYSA-N
XLogP2.16
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate 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

3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one
CID 78341536
N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78343273
N-butyl-6-(2,4-dioxo-4aH-quinazolin-3-yl)hexanamide
CID 78341563
6-(2,4-dioxo-4aH-quinazolin-3-yl)-N-prop-2-enylhexanamide
CID 78326031
N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide
CID 78327668
3-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 75189623
ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate
CID 78418333
3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione
CID 78312698
tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate
CID 90065506
ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]piperazine-1-carboxylate
CID 4759114
ethyl 4-[3-[(5E)-5-[3-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 6201312
6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide
CID 78376572

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate (CID 73453160) is ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCCCCN2C(=O)C3C=CC=CC3=NC2=S)CC1.
What is the InChIKey of ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate?
The InChIKey is GRWHWFQGHJGNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-2-29-21(28)24-14-12-23(13-15-24)18(26)10-4-3-7-11-25-19(27)16-8-5-6-9-17(16)22-20(25)30/h5-6,8-9,16H,2-4,7,10-15H2,1H3.
What are the key properties of ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate?
ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 73453160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).