ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate

C20H25N3O4S — CID 7032855

IUPACethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate
SMILESCCCn1c(=S)[nH]c2cc(C(=O)N3CCC[C@@H](C(=O)OCC)C3)ccc2c1=O
InChIInChI=1S/C20H25N3O4S/c1-3-9-23-18(25)15-8-7-13(11-16(15)21-20(23)28)17(24)22-10-5-6-14(12-22)19(26)27-4-2/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,21,28)/t14-/m1/s1
InChIKeyHBHXZZDMABKAID-CQSZACIVSA-N
MW403.50 g/mol
LogP2.88
Rot. Bonds5

About ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate

ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate (PubChem CID 7032855) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate
PubChem CID7032855
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nameethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate
SMILESCCCn1c(=S)[nH]c2cc(C(=O)N3CCC[C@@H](C(=O)OCC)C3)ccc2c1=O
InChIInChI=1S/C20H25N3O4S/c1-3-9-23-18(25)15-8-7-13(11-16(15)21-20(23)28)17(24)22-10-5-6-14(12-22)19(26)27-4-2/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,21,28)/t14-/m1/s1
InChIKeyHBHXZZDMABKAID-CQSZACIVSA-N
XLogP2.88
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate
CID 4093951
ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate
CID 92694630
ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate
CID 27555107
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
7-(3-methylpiperidine-1-carbonyl)-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 46651037
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
ethyl 1-(2-oxo-1H-quinoline-4-carbonyl)piperidine-3-carboxylate
CID 42910473
7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4215295
3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99610462
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate (CID 7032855) is ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate is CCCn1c(=S)[nH]c2cc(C(=O)N3CCC[C@@H](C(=O)OCC)C3)ccc2c1=O.
What is the InChIKey of ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate?
The InChIKey is HBHXZZDMABKAID-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-9-23-18(25)15-8-7-13(11-16(15)21-20(23)28)17(24)22-10-5-6-14(12-22)19(26)27-4-2/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,21,28)/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate?
ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 7032855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).