N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide

C23H20FN3O2S — CID 2550179

IUPACN-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide
SMILESO=C(COc1cccc(F)c1)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2
InChIInChI=1S/C23H20FN3O2S/c24-14-6-5-7-15(12-14)29-13-20(28)27-23-21(16-8-1-4-11-19(16)30-23)22-25-17-9-2-3-10-18(17)26-22/h2-3,5-7,9-10,12H,1,4,8,11,13H2,(H,25,26)(H,27,28)
InChIKeyGIXNLPVGWBWNDM-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.33
Rot. Bonds5

About N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide (PubChem CID 2550179) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide
PubChem CID2550179
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC NameN-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide
SMILESO=C(COc1cccc(F)c1)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2
InChIInChI=1S/C23H20FN3O2S/c24-14-6-5-7-15(12-14)29-13-20(28)27-23-21(16-8-1-4-11-19(16)30-23)22-25-17-9-2-3-10-18(17)26-22/h2-3,5-7,9-10,12H,1,4,8,11,13H2,(H,25,26)(H,27,28)
InChIKeyGIXNLPVGWBWNDM-UHFFFAOYSA-N
XLogP5.33
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide (CID 2550179) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide is O=C(COc1cccc(F)c1)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide?
The InChIKey is GIXNLPVGWBWNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c24-14-6-5-7-15(12-14)29-13-20(28)27-23-21(16-8-1-4-11-19(16)30-23)22-25-17-9-2-3-10-18(17)26-22/h2-3,5-7,9-10,12H,1,4,8,11,13H2,(H,25,26)(H,27,28).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide?
N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide has a molecular weight of 421.50 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-fluorophenoxy)acetamide is sourced from PubChem (CID 2550179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).