ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate

C19H17IN2O3S — CID 1288069

IUPACethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C19H17IN2O3S/c1-3-25-17(23)11-26-19-21-16-8-7-13(20)10-15(16)18(24)22(19)14-6-4-5-12(2)9-14/h4-10H,3,11H2,1-2H3
InChIKeyGVOWMQIGXKKLAA-UHFFFAOYSA-N
MW480.33 g/mol
LogP3.95
Rot. Bonds5

About ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate

ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate (PubChem CID 1288069) has the molecular formula C19H17IN2O3S and a molecular weight of 480.33 g/mol. Its IUPAC name is ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
PubChem CID1288069
Molecular FormulaC19H17IN2O3S
Molecular Weight480.33 g/mol
Exact Mass480.00
IUPAC Nameethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C19H17IN2O3S/c1-3-25-17(23)11-26-19-21-16-8-7-13(20)10-15(16)18(24)22(19)14-6-4-5-12(2)9-14/h4-10H,3,11H2,1-2H3
InChIKeyGVOWMQIGXKKLAA-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
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-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate
CID 27137096
6-iodo-3-(3-methylphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 1291567
ethyl 2-[[4,5-bis(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123526
6-iodo-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylquinazolin-4-one
CID 1257455
ethyl 4-[6-iodo-2-[2-(3-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 3339185
2-ethoxyethyl 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetate
CID 14947183
N-butyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2537093
ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40659833
2-(3-ethyl-6-iodo-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1214252
propan-2-yl 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 7853599
2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-(3-methylphenyl)quinazolin-4-one
CID 4967428
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodo-2-methylphenyl)acetamide
CID 23828978

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate (CID 1288069) is ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1.
What is the InChIKey of ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The InChIKey is GVOWMQIGXKKLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN2O3S/c1-3-25-17(23)11-26-19-21-16-8-7-13(20)10-15(16)18(24)22(19)14-6-4-5-12(2)9-14/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate has a molecular weight of 480.33 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-iodo-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 1288069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).