N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide

C25H22FNO3S — CID 42498599

IUPACN-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)C2(c4ccccc4)CC2)C3)s1
InChIInChI=1S/C25H22FNO3S/c1-15(28)21-7-8-22(31-21)20-13-18(26)11-16-12-19(30-23(16)20)14-27-24(29)25(9-10-25)17-5-3-2-4-6-17/h2-8,11,13,19H,9-10,12,14H2,1H3,(H,27,29)/t19-/m0/s1
InChIKeyIPRFOPFKHSHJDZ-IBGZPJMESA-N
MW435.52 g/mol
LogP4.91
Rot. Bonds6

About N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide

N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 42498599) has the molecular formula C25H22FNO3S and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide
PubChem CID42498599
Molecular FormulaC25H22FNO3S
Molecular Weight435.52 g/mol
Exact Mass435.13
IUPAC NameN-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)C2(c4ccccc4)CC2)C3)s1
InChIInChI=1S/C25H22FNO3S/c1-15(28)21-7-8-22(31-21)20-13-18(26)11-16-12-19(30-23(16)20)14-27-24(29)25(9-10-25)17-5-3-2-4-6-17/h2-8,11,13,19H,9-10,12,14H2,1H3,(H,27,29)/t19-/m0/s1
InChIKeyIPRFOPFKHSHJDZ-IBGZPJMESA-N
XLogP4.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide
CID 42371570
(2R)-N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26344560
3-acetamido-N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42370137
N-[[(2R)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 26348837
N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 126463399
1-acetyl-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-4-carboxamide
CID 45205713
N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 42370862
N-[[7-(2,6-difluorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 58747562
1-[5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]thiophen-2-yl]ethanone
CID 90196165
N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45168534
1-(4-chlorophenyl)-N-[[(2S)-7-fluoro-5-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
CID 25364335
N-[[(2S)-5,7-difluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92757001

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide (CID 42498599) is N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide is CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)C2(c4ccccc4)CC2)C3)s1.
What is the InChIKey of N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide?
The InChIKey is IPRFOPFKHSHJDZ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22FNO3S/c1-15(28)21-7-8-22(31-21)20-13-18(26)11-16-12-19(30-23(16)20)14-27-24(29)25(9-10-25)17-5-3-2-4-6-17/h2-8,11,13,19H,9-10,12,14H2,1H3,(H,27,29)/t19-/m0/s1.
What are the key properties of N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide?
N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 42498599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).