ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate

C17H22N2O3S — CID 136908450

IUPACethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate
SMILESCCCCCC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)OCC
InChIInChI=1S/C17H22N2O3S/c1-3-5-6-11-14(16(21)22-4-2)23-17-18-13-10-8-7-9-12(13)15(20)19-17/h7-10,14H,3-6,11H2,1-2H3,(H,18,19,20)
InChIKeyAATIQPJBIAQECK-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.53
Rot. Bonds8

About ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate

ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate (PubChem CID 136908450) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate.

Molecular Properties

Compound Nameethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate
PubChem CID136908450
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nameethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate
SMILESCCCCCC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)OCC
InChIInChI=1S/C17H22N2O3S/c1-3-5-6-11-14(16(21)22-4-2)23-17-18-13-10-8-7-9-12(13)15(20)19-17/h7-10,14H,3-6,11H2,1-2H3,(H,18,19,20)
InChIKeyAATIQPJBIAQECK-UHFFFAOYSA-N
XLogP3.53
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hexylsulfanyl-3H-quinazolin-4-one
CID 135492059
2-heptylsulfanyl-3H-quinazolin-4-one
CID 135464963
ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136686179
ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate
CID 135482436
ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136687859
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-dipropylacetamide
CID 136686194
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136686169
ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 136630510
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136686122
N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 137310422
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-diphenylacetamide
CID 136686130
ethyl (2R,3R)-2-methyl-3-[(4-oxo-3H-quinazoline-2-carbonyl)amino]butanoate
CID 136718552

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate?
The IUPAC name of ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate (CID 136908450) is ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate.
What is the SMILES notation for ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate?
The canonical SMILES for ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate is CCCCCC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate?
The InChIKey is AATIQPJBIAQECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-3-5-6-11-14(16(21)22-4-2)23-17-18-13-10-8-7-9-12(13)15(20)19-17/h7-10,14H,3-6,11H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate?
ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate has a molecular weight of 334.44 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]heptanoate is sourced from PubChem (CID 136908450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).