5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide

C12H10BrIN2OS — CID 114261938

IUPAC5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide
SMILESNC(=O)c1csc(CNc2ccc(I)c(Br)c2)c1
InChIInChI=1S/C12H10BrIN2OS/c13-10-4-8(1-2-11(10)14)16-5-9-3-7(6-18-9)12(15)17/h1-4,6,16H,5H2,(H2,15,17)
InChIKeyVDMFTZSWWHAXAM-UHFFFAOYSA-N
MW437.10 g/mol
LogP3.83
Rot. Bonds4

About 5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide

5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide (PubChem CID 114261938) has the molecular formula C12H10BrIN2OS and a molecular weight of 437.10 g/mol. Its IUPAC name is 5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide
PubChem CID114261938
Molecular FormulaC12H10BrIN2OS
Molecular Weight437.10 g/mol
Exact Mass435.87
IUPAC Name5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide
SMILESNC(=O)c1csc(CNc2ccc(I)c(Br)c2)c1
InChIInChI=1S/C12H10BrIN2OS/c13-10-4-8(1-2-11(10)14)16-5-9-3-7(6-18-9)12(15)17/h1-4,6,16H,5H2,(H2,15,17)
InChIKeyVDMFTZSWWHAXAM-UHFFFAOYSA-N
XLogP3.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.10
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide
CID 82865173
5-[(3,4-dimethylanilino)methyl]thiophene-3-carboxamide
CID 79605741
5-[(3-carbamoylanilino)methyl]thiophene-3-carboxamide
CID 79605970
5-[(3-fluoro-4-hydroxyanilino)methyl]thiophene-3-carboxamide
CID 79614134
5-[[4-(methanesulfonamido)anilino]methyl]thiophene-3-carboxamide
CID 79611666
methyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
CID 79613574
5-[(3-ethylanilino)methyl]thiophene-3-carboxamide
CID 79606559
ethyl 4-[(4-carbamoylthiophen-2-yl)methylamino]benzoate
CID 79610647
5-[[3-(methylsulfamoyl)anilino]methyl]thiophene-3-carboxamide
CID 79611128
5-[[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]thiophene-3-carboxamide
CID 79611980
5-[(3-propoxyanilino)methyl]thiophene-3-carboxamide
CID 79614000
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide
CID 82707727

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide (CID 114261938) is 5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide is NC(=O)c1csc(CNc2ccc(I)c(Br)c2)c1.
What is the InChIKey of 5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide?
The InChIKey is VDMFTZSWWHAXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrIN2OS/c13-10-4-8(1-2-11(10)14)16-5-9-3-7(6-18-9)12(15)17/h1-4,6,16H,5H2,(H2,15,17).
What are the key properties of 5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide?
5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide has a molecular weight of 437.10 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-iodoanilino)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 114261938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).