5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide

C18H20FIN2O4S — CID 162352476

IUPAC5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide
SMILESCC(=O)c1sc(Nc2ccc(I)cc2F)c(C(=O)NC[C@H](O)CCO)c1C
InChIInChI=1S/C18H20FIN2O4S/c1-9-15(17(26)21-8-12(25)5-6-23)18(27-16(9)10(2)24)22-14-4-3-11(20)7-13(14)19/h3-4,7,12,22-23,25H,5-6,8H2,1-2H3,(H,21,26)/t12-/m1/s1
InChIKeyWVSWHFGDITWABT-GFCCVEGCSA-N
MW506.34 g/mol
LogP3.22
Rot. Bonds8

About 5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide

5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide (PubChem CID 162352476) has the molecular formula C18H20FIN2O4S and a molecular weight of 506.34 g/mol. Its IUPAC name is 5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide
PubChem CID162352476
Molecular FormulaC18H20FIN2O4S
Molecular Weight506.34 g/mol
Exact Mass506.02
IUPAC Name5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide
SMILESCC(=O)c1sc(Nc2ccc(I)cc2F)c(C(=O)NC[C@H](O)CCO)c1C
InChIInChI=1S/C18H20FIN2O4S/c1-9-15(17(26)21-8-12(25)5-6-23)18(27-16(9)10(2)24)22-14-4-3-11(20)7-13(14)19/h3-4,7,12,22-23,25H,5-6,8H2,1-2H3,(H,21,26)/t12-/m1/s1
InChIKeyWVSWHFGDITWABT-GFCCVEGCSA-N
XLogP3.22
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.34
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate
CID 167133053
N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyrimidine-4-carboxamide
CID 90656538
N-(2,3-dihydroxypropyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 175276663
5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide
CID 167133101
5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
1-[5-(2-fluoro-4-methylanilino)-4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3-methylthiophen-2-yl]ethanone
CID 167133041
2-chloro-N-[(2S)-2,3-dihydroxypropyl]-5-(2-fluoro-4-iodoanilino)pyrimidine-4-carboxamide
CID 90656549
N-[(2R)-2,4-dihydroxybutoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25124822
2-(2-fluoro-4-iodoanilino)-N-(3-hydroxy-2-oxopropyl)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
CID 163796181
2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide
CID 68918422
N-[2-[bis(2-hydroxyethyl)amino]ethyl]-2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carboxamide
CID 90839409
3-fluoro-2-(2-fluoro-4-iodoanilino)-N-[2-hydroxy-3-(methylamino)propoxy]benzamide
CID 174404685

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide?
The IUPAC name of 5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide (CID 162352476) is 5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide?
The canonical SMILES for 5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide is CC(=O)c1sc(Nc2ccc(I)cc2F)c(C(=O)NC[C@H](O)CCO)c1C.
What is the InChIKey of 5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide?
The InChIKey is WVSWHFGDITWABT-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20FIN2O4S/c1-9-15(17(26)21-8-12(25)5-6-23)18(27-16(9)10(2)24)22-14-4-3-11(20)7-13(14)19/h3-4,7,12,22-23,25H,5-6,8H2,1-2H3,(H,21,26)/t12-/m1/s1.
What are the key properties of 5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide?
5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide has a molecular weight of 506.34 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 162352476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).