methyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate

C14H9BrINO5S — CID 67496104

IUPACmethyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate
SMILESCOC(=O)Cc1cc(C(=O)c2ccc(I)c([N+](=O)[O-])c2)sc1Br
InChIInChI=1S/C14H9BrINO5S/c1-22-12(18)6-8-5-11(23-14(8)15)13(19)7-2-3-9(16)10(4-7)17(20)21/h2-5H,6H2,1H3
InChIKeyKWUDKSOBROVZID-UHFFFAOYSA-N
MW510.10 g/mol
LogP3.97
Rot. Bonds5

About methyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate

methyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate (PubChem CID 67496104) has the molecular formula C14H9BrINO5S and a molecular weight of 510.10 g/mol. Its IUPAC name is methyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate
PubChem CID67496104
Molecular FormulaC14H9BrINO5S
Molecular Weight510.10 g/mol
Exact Mass508.84
IUPAC Namemethyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate
SMILESCOC(=O)Cc1cc(C(=O)c2ccc(I)c([N+](=O)[O-])c2)sc1Br
InChIInChI=1S/C14H9BrINO5S/c1-22-12(18)6-8-5-11(23-14(8)15)13(19)7-2-3-9(16)10(4-7)17(20)21/h2-5H,6H2,1H3
InChIKeyKWUDKSOBROVZID-UHFFFAOYSA-N
XLogP3.97
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.10
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate?
The IUPAC name of methyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate (CID 67496104) is methyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate is COC(=O)Cc1cc(C(=O)c2ccc(I)c([N+](=O)[O-])c2)sc1Br.
What is the InChIKey of methyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate?
The InChIKey is KWUDKSOBROVZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrINO5S/c1-22-12(18)6-8-5-11(23-14(8)15)13(19)7-2-3-9(16)10(4-7)17(20)21/h2-5H,6H2,1H3.
What are the key properties of methyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate?
methyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate has a molecular weight of 510.10 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-5-(4-iodo-3-nitrobenzoyl)thiophen-3-yl]acetate is sourced from PubChem (CID 67496104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).