5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide

C21H17FN2O3S — CID 45173355

IUPAC5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)NCC2Cc3cc(-c4cccnc4)cc(F)c3O2)s1
InChIInChI=1S/C21H17FN2O3S/c1-12(25)18-4-5-19(28-18)21(26)24-11-16-8-15-7-14(9-17(22)20(15)27-16)13-3-2-6-23-10-13/h2-7,9-10,16H,8,11H2,1H3,(H,24,26)
InChIKeyAPHTXVNXXVGHAI-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.89
Rot. Bonds5

About 5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide

5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide (PubChem CID 45173355) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide
PubChem CID45173355
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)NCC2Cc3cc(-c4cccnc4)cc(F)c3O2)s1
InChIInChI=1S/C21H17FN2O3S/c1-12(25)18-4-5-19(28-18)21(26)24-11-16-8-15-7-14(9-17(22)20(15)27-16)13-3-2-6-23-10-13/h2-7,9-10,16H,8,11H2,1H3,(H,24,26)
InChIKeyAPHTXVNXXVGHAI-UHFFFAOYSA-N
XLogP3.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide (CID 45173355) is 5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide is CC(=O)c1ccc(C(=O)NCC2Cc3cc(-c4cccnc4)cc(F)c3O2)s1.
What is the InChIKey of 5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide?
The InChIKey is APHTXVNXXVGHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-12(25)18-4-5-19(28-18)21(26)24-11-16-8-15-7-14(9-17(22)20(15)27-16)13-3-2-6-23-10-13/h2-7,9-10,16H,8,11H2,1H3,(H,24,26).
What are the key properties of 5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide?
5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 45173355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).