ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate

C19H17IN2O3S — CID 27137096

IUPACethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)[C@@H](C)Sc1nc2ccc(I)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H17IN2O3S/c1-3-25-18(24)12(2)26-19-21-16-10-9-13(20)11-15(16)17(23)22(19)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3/t12-/m1/s1
InChIKeyFQOCQAWFXGCNGE-GFCCVEGCSA-N
MW480.33 g/mol
LogP4.03
Rot. Bonds5

About ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate

ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate (PubChem CID 27137096) has the molecular formula C19H17IN2O3S and a molecular weight of 480.33 g/mol. Its IUPAC name is ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate
PubChem CID27137096
Molecular FormulaC19H17IN2O3S
Molecular Weight480.33 g/mol
Exact Mass480.00
IUPAC Nameethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)[C@@H](C)Sc1nc2ccc(I)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H17IN2O3S/c1-3-25-18(24)12(2)26-19-21-16-10-9-13(20)11-15(16)17(23)22(19)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3/t12-/m1/s1
InChIKeyFQOCQAWFXGCNGE-GFCCVEGCSA-N
XLogP4.03
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
(2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 1299577
N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2960536
ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 1288069
N,N-diethyl-2-[6-iodo-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2967466
2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 7390011
6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 1291567
6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 94854613
diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
CID 3783114
ethyl (2S)-2-(3-methoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 942363
ethyl 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 2946564
ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 1414598

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate (CID 27137096) is ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate is CCOC(=O)[C@@H](C)Sc1nc2ccc(I)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate?
The InChIKey is FQOCQAWFXGCNGE-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17IN2O3S/c1-3-25-18(24)12(2)26-19-21-16-10-9-13(20)11-15(16)17(23)22(19)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate?
ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate has a molecular weight of 480.33 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 27137096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).