4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide

C14H12Br2ClNO2S — CID 114302887

IUPAC4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1CCl
InChIInChI=1S/C14H12Br2ClNO2S/c1-2-20-11-4-3-9(5-8(11)7-17)18-14(19)12-6-10(15)13(16)21-12/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyJXOGOJZQWOZHAI-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.66
Rot. Bonds5

About 4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide

4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide (PubChem CID 114302887) has the molecular formula C14H12Br2ClNO2S and a molecular weight of 453.58 g/mol. Its IUPAC name is 4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide
PubChem CID114302887
Molecular FormulaC14H12Br2ClNO2S
Molecular Weight453.58 g/mol
Exact Mass450.86
IUPAC Name4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1CCl
InChIInChI=1S/C14H12Br2ClNO2S/c1-2-20-11-4-3-9(5-8(11)7-17)18-14(19)12-6-10(15)13(16)21-12/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyJXOGOJZQWOZHAI-UHFFFAOYSA-N
XLogP5.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylthiophene-2-carboxamide
CID 79998079
4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide
CID 80534123
4,5-dibromo-N-(3-bromo-4-methoxyphenyl)thiophene-2-carboxamide
CID 80536511
N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide
CID 114302965
5-chloro-N-[3-(chloromethyl)-4-ethoxyphenyl]furan-2-carboxamide
CID 106690004
N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-3-carboxamide
CID 114302940
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide
CID 114302916
N-[4-(2-amino-2-oxoethyl)phenyl]-4,5-dibromothiophene-2-carboxamide
CID 39280552
2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide
CID 107966149
N-[3-(chloromethyl)-4-ethoxyphenyl]pyridazine-4-carboxamide
CID 104672631
N-[3-(chloromethyl)-4-ethoxyphenyl]-3-methylfuran-2-carboxamide
CID 114302970
N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide
CID 114302982

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide (CID 114302887) is 4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide is CCOc1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1CCl.
What is the InChIKey of 4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide?
The InChIKey is JXOGOJZQWOZHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2ClNO2S/c1-2-20-11-4-3-9(5-8(11)7-17)18-14(19)12-6-10(15)13(16)21-12/h3-6H,2,7H2,1H3,(H,18,19).
What are the key properties of 4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide?
4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 114302887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).