N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

C23H24FN3O3S — CID 45190625

IUPACN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)CCc2c(C)n[nH]c2C)C3)s1
InChIInChI=1S/C23H24FN3O3S/c1-12-18(13(2)27-26-12)4-7-22(29)25-11-17-9-15-8-16(24)10-19(23(15)30-17)21-6-5-20(31-21)14(3)28/h5-6,8,10,17H,4,7,9,11H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyDVISZDQDQSOBOU-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.15
Rot. Bonds7

About N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide (PubChem CID 45190625) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
PubChem CID45190625
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)CCc2c(C)n[nH]c2C)C3)s1
InChIInChI=1S/C23H24FN3O3S/c1-12-18(13(2)27-26-12)4-7-22(29)25-11-17-9-15-8-16(24)10-19(23(15)30-17)21-6-5-20(31-21)14(3)28/h5-6,8,10,17H,4,7,9,11H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyDVISZDQDQSOBOU-UHFFFAOYSA-N
XLogP4.15
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
The IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide (CID 45190625) is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide.
What is the SMILES notation for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
The canonical SMILES for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide is CC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)CCc2c(C)n[nH]c2C)C3)s1.
What is the InChIKey of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
The InChIKey is DVISZDQDQSOBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-12-18(13(2)27-26-12)4-7-22(29)25-11-17-9-15-8-16(24)10-19(23(15)30-17)21-6-5-20(31-21)14(3)28/h5-6,8,10,17H,4,7,9,11H2,1-3H3,(H,25,29)(H,26,27).
What are the key properties of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide has a molecular weight of 441.53 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide is sourced from PubChem (CID 45190625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).