N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C22H17FN2O4S2 — CID 16608858

About N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 16608858) has the molecular formula C22H17FN2O4S2 and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
• PubChem CID: 16608858
• Molecular Formula: C22H17FN2O4S2
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.06
• IUPAC Name: N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
• SMILES: COCc1c(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)sc2cccc(F)c12
• InChI: InChI=1S/C22H17FN2O4S2/c1-27-10-13-19-14(23)3-2-4-18(19)31-20(13)21(26)25-22-24-15(11-30-22)12-5-6-16-17(9-12)29-8-7-28-16/h2-6,9,11H,7-8,10H2,1H3,(H,24,25,26)
• InChIKey: SHGOGHBLCZQONW-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 16608858) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)sc2cccc(F)c12.

What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?

The InChIKey is SHGOGHBLCZQONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4S2/c1-27-10-13-19-14(23)3-2-4-18(19)31-20(13)21(26)25-22-24-15(11-30-22)12-5-6-16-17(9-12)29-8-7-28-16/h2-6,9,11H,7-8,10H2,1H3,(H,24,25,26).

What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 16608858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).