ethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate

C16H19N3O3S — CID 807158

IUPACethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C16H19N3O3S/c1-2-22-16(21)18-9-7-11(8-10-18)19-14(20)12-5-3-4-6-13(12)17-15(19)23/h3-6,11H,2,7-10H2,1H3,(H,17,23)
InChIKeySAODPIKLEVXGCZ-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.85
Rot. Bonds2

About ethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate

ethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 807158) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate
PubChem CID807158
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nameethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C16H19N3O3S/c1-2-22-16(21)18-9-7-11(8-10-18)19-14(20)12-5-3-4-6-13(12)17-15(19)23/h3-6,11H,2,7-10H2,1H3,(H,17,23)
InChIKeySAODPIKLEVXGCZ-UHFFFAOYSA-N
XLogP2.85
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate (CID 807158) is ethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of ethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is SAODPIKLEVXGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-2-22-16(21)18-9-7-11(8-10-18)19-14(20)12-5-3-4-6-13(12)17-15(19)23/h3-6,11H,2,7-10H2,1H3,(H,17,23).
What are the key properties of ethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate?
ethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 807158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).