N-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide

C12H15F3INO2S — CID 78948617

IUPACN-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1csc(I)c1
InChIInChI=1S/C12H15F3INO2S/c1-2-19-5-3-4-17(8-12(13,14)15)11(18)9-6-10(16)20-7-9/h6-7H,2-5,8H2,1H3
InChIKeyKQAGIDUIWOACHT-UHFFFAOYSA-N
MW421.22 g/mol
LogP3.78
Rot. Bonds7

About N-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide

N-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide (PubChem CID 78948617) has the molecular formula C12H15F3INO2S and a molecular weight of 421.22 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
PubChem CID78948617
Molecular FormulaC12H15F3INO2S
Molecular Weight421.22 g/mol
Exact Mass420.98
IUPAC NameN-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1csc(I)c1
InChIInChI=1S/C12H15F3INO2S/c1-2-19-5-3-4-17(8-12(13,14)15)11(18)9-6-10(16)20-7-9/h6-7H,2-5,8H2,1H3
InChIKeyKQAGIDUIWOACHT-UHFFFAOYSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.22
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 71796134
CID 71796134
CID 11389776
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CID 134967126
CID 134967126
CID 53574577
CID 53574577
CID 53599202
CID 53599202
CID 60401430
CID 60401430
CID 60779464
CID 60779464
CID 61068829
CID 61068829
CID 72113541
CID 72113541
CID 78865563
CID 78865563
CID 78877761
CID 78877761
CID 78883082
CID 78883082

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide (CID 78948617) is N-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide is CCOCCCN(CC(F)(F)F)C(=O)c1csc(I)c1.
What is the InChIKey of N-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
The InChIKey is KQAGIDUIWOACHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3INO2S/c1-2-19-5-3-4-17(8-12(13,14)15)11(18)9-6-10(16)20-7-9/h6-7H,2-5,8H2,1H3.
What are the key properties of N-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
N-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide has a molecular weight of 421.22 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide is sourced from PubChem (CID 78948617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).