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'}

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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).