N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide

C14H14INO3S — CID 79693780

IUPACN-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2csc(I)c2)cc1CO
InChIInChI=1S/C14H14INO3S/c1-2-19-12-4-3-11(5-9(12)7-17)16-14(18)10-6-13(15)20-8-10/h3-6,8,17H,2,7H2,1H3,(H,16,18)
InChIKeyWAGOBXLDNAIGRT-UHFFFAOYSA-N
MW403.24 g/mol
LogP3.50
Rot. Bonds5

About N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide

N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide (PubChem CID 79693780) has the molecular formula C14H14INO3S and a molecular weight of 403.24 g/mol. Its IUPAC name is N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide
PubChem CID79693780
Molecular FormulaC14H14INO3S
Molecular Weight403.24 g/mol
Exact Mass402.97
IUPAC NameN-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2csc(I)c2)cc1CO
InChIInChI=1S/C14H14INO3S/c1-2-19-12-4-3-11(5-9(12)7-17)16-14(18)10-6-13(15)20-8-10/h3-6,8,17H,2,7H2,1H3,(H,16,18)
InChIKeyWAGOBXLDNAIGRT-UHFFFAOYSA-N
XLogP3.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-ethoxyphenyl)-5-iodothiophene-3-carboxamide
CID 78948622
N-(4-ethoxyphenyl)-5-iodothiophene-3-carboxamide
CID 78949254
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-hydroxybenzamide
CID 61014959
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylbenzamide
CID 61013736
N-[4-ethoxy-3-(hydroxymethyl)phenyl]pyridine-4-carboxamide
CID 61015216
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 103868856
N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 61015482
N-[4-ethoxy-3-(hydroxymethyl)phenyl]indolizine-2-carboxamide
CID 71914918
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 61015215
ethyl N-[4-ethoxy-3-(hydroxymethyl)phenyl]carbamate
CID 54903026
5-iodo-N-(4-propoxyphenyl)thiophene-3-carboxamide
CID 79693136
ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate
CID 78949117

Frequently Asked Questions

What is the IUPAC name of N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide?
The IUPAC name of N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide (CID 79693780) is N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide is CCOc1ccc(NC(=O)c2csc(I)c2)cc1CO.
What is the InChIKey of N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide?
The InChIKey is WAGOBXLDNAIGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO3S/c1-2-19-12-4-3-11(5-9(12)7-17)16-14(18)10-6-13(15)20-8-10/h3-6,8,17H,2,7H2,1H3,(H,16,18).
What are the key properties of N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide?
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide has a molecular weight of 403.24 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 79693780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).