5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide

C20H25FN2O5S — CID 167133101

IUPAC5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide
SMILESCC(=O)c1sc(Nc2ccc(C)cc2F)c(C(=O)NOC[C@@H](O)CO)c1C(C)C
InChIInChI=1S/C20H25FN2O5S/c1-10(2)16-17(19(27)23-28-9-13(26)8-24)20(29-18(16)12(4)25)22-15-6-5-11(3)7-14(15)21/h5-7,10,13,22,24,26H,8-9H2,1-4H3,(H,23,27)/t13-/m0/s1
InChIKeyPOVCVORAXYKWIJ-ZDUSSCGKSA-N
MW424.49 g/mol
LogP3.28
Rot. Bonds9

About 5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide

5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide (PubChem CID 167133101) has the molecular formula C20H25FN2O5S and a molecular weight of 424.49 g/mol. Its IUPAC name is 5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide
PubChem CID167133101
Molecular FormulaC20H25FN2O5S
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC Name5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide
SMILESCC(=O)c1sc(Nc2ccc(C)cc2F)c(C(=O)NOC[C@@H](O)CO)c1C(C)C
InChIInChI=1S/C20H25FN2O5S/c1-10(2)16-17(19(27)23-28-9-13(26)8-24)20(29-18(16)12(4)25)22-15-6-5-11(3)7-14(15)21/h5-7,10,13,22,24,26H,8-9H2,1-4H3,(H,23,27)/t13-/m0/s1
InChIKeyPOVCVORAXYKWIJ-ZDUSSCGKSA-N
XLogP3.28
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-methylanilino)-5-methylthieno[2,3-b]pyridine-3-carboxamide
CID 142476290
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate
CID 167133053
N-(2,3-dihydroxypropoxy)-7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane
CID 143806427
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide
CID 143019240
5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide
CID 123631940
N-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide
CID 91275168
ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxy)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide
CID 144761820
ethane;N-ethoxy-2-(2-fluoro-4-methylanilino)-5-methylthieno[2,3-b]pyridine-3-carboxamide
CID 142476271
6-(2-fluoro-4-methylanilino)-N-(2-hydroxybutoxy)-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 123636689
5-acetyl-N-[(2R)-2,4-dihydroxybutyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide
CID 162352476

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide?
The IUPAC name of 5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide (CID 167133101) is 5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide.
What is the SMILES notation for 5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide?
The canonical SMILES for 5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide is CC(=O)c1sc(Nc2ccc(C)cc2F)c(C(=O)NOC[C@@H](O)CO)c1C(C)C.
What is the InChIKey of 5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide?
The InChIKey is POVCVORAXYKWIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25FN2O5S/c1-10(2)16-17(19(27)23-28-9-13(26)8-24)20(29-18(16)12(4)25)22-15-6-5-11(3)7-14(15)21/h5-7,10,13,22,24,26H,8-9H2,1-4H3,(H,23,27)/t13-/m0/s1.
What are the key properties of 5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide?
5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide has a molecular weight of 424.49 g/mol, XLogP of 3.28, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 167133101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).