2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide

C21H18IN3O3S — CID 1009106

IUPAC2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide
SMILESCCOc1ccccc1C(=O)NN1C(=O)c2cc(I)ccc2N[C@H]1c1cccs1
InChIInChI=1S/C21H18IN3O3S/c1-2-28-17-7-4-3-6-14(17)20(26)24-25-19(18-8-5-11-29-18)23-16-10-9-13(22)12-15(16)21(25)27/h3-12,19,23H,2H2,1H3,(H,24,26)/t19-/m1/s1
InChIKeyOZRCZCLDKXFRKZ-LJQANCHMSA-N
MW519.36 g/mol
LogP4.66
Rot. Bonds5

About 2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide

2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide (PubChem CID 1009106) has the molecular formula C21H18IN3O3S and a molecular weight of 519.36 g/mol. Its IUPAC name is 2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide
PubChem CID1009106
Molecular FormulaC21H18IN3O3S
Molecular Weight519.36 g/mol
Exact Mass519.01
IUPAC Name2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide
SMILESCCOc1ccccc1C(=O)NN1C(=O)c2cc(I)ccc2N[C@H]1c1cccs1
InChIInChI=1S/C21H18IN3O3S/c1-2-28-17-7-4-3-6-14(17)20(26)24-25-19(18-8-5-11-29-18)23-16-10-9-13(22)12-15(16)21(25)27/h3-12,19,23H,2H2,1H3,(H,24,26)/t19-/m1/s1
InChIKeyOZRCZCLDKXFRKZ-LJQANCHMSA-N
XLogP4.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.36
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide (CID 1009106) is 2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide is CCOc1ccccc1C(=O)NN1C(=O)c2cc(I)ccc2N[C@H]1c1cccs1.
What is the InChIKey of 2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide?
The InChIKey is OZRCZCLDKXFRKZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18IN3O3S/c1-2-28-17-7-4-3-6-14(17)20(26)24-25-19(18-8-5-11-29-18)23-16-10-9-13(22)12-15(16)21(25)27/h3-12,19,23H,2H2,1H3,(H,24,26)/t19-/m1/s1.
What are the key properties of 2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide?
2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide has a molecular weight of 519.36 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide is sourced from PubChem (CID 1009106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).