5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide

C18H19FINO4S — CID 165042314

IUPAC5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide
SMILESCCc1c(C(C)=O)sc(Cc2ccc(I)cc2F)c1C(=O)NOCCO
InChIInChI=1S/C18H19FINO4S/c1-3-13-16(18(24)21-25-7-6-22)15(26-17(13)10(2)23)8-11-4-5-12(20)9-14(11)19/h4-5,9,22H,3,6-8H2,1-2H3,(H,21,24)
InChIKeyOICQKDPIPXVQKM-UHFFFAOYSA-N
MW491.32 g/mol
LogP3.50
Rot. Bonds8

About 5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide

5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide (PubChem CID 165042314) has the molecular formula C18H19FINO4S and a molecular weight of 491.32 g/mol. Its IUPAC name is 5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide
PubChem CID165042314
Molecular FormulaC18H19FINO4S
Molecular Weight491.32 g/mol
Exact Mass491.01
IUPAC Name5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide
SMILESCCc1c(C(C)=O)sc(Cc2ccc(I)cc2F)c1C(=O)NOCCO
InChIInChI=1S/C18H19FINO4S/c1-3-13-16(18(24)21-25-7-6-22)15(26-17(13)10(2)23)8-11-4-5-12(20)9-14(11)19/h4-5,9,22H,3,6-8H2,1-2H3,(H,21,24)
InChIKeyOICQKDPIPXVQKM-UHFFFAOYSA-N
XLogP3.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.32
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide
CID 164969979
N-(cyclopropylmethoxy)-2-[(2-fluoro-4-iodophenyl)methyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
CID 165073021
5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide
CID 24784164
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10224849
4-chloro-1-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59452200
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[hydroxy-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide
CID 87260239
3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide
CID 42606558
6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide
CID 153076078
3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide
CID 59703868
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[2-(2-hydroxyethylamino)ethoxymethyl]benzamide
CID 11519788

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide?
The IUPAC name of 5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide (CID 165042314) is 5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide.
What is the SMILES notation for 5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide?
The canonical SMILES for 5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide is CCc1c(C(C)=O)sc(Cc2ccc(I)cc2F)c1C(=O)NOCCO.
What is the InChIKey of 5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide?
The InChIKey is OICQKDPIPXVQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FINO4S/c1-3-13-16(18(24)21-25-7-6-22)15(26-17(13)10(2)23)8-11-4-5-12(20)9-14(11)19/h4-5,9,22H,3,6-8H2,1-2H3,(H,21,24).
What are the key properties of 5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide?
5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide has a molecular weight of 491.32 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-ethyl-2-[(2-fluoro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)thiophene-3-carboxamide is sourced from PubChem (CID 165042314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).