(2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide

C23H27FN2O4S — CID 45188677

IUPAC(2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NCC1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1
InChIInChI=1S/C23H27FN2O4S/c1-12(2)7-19(26-14(4)28)23(29)25-11-17-9-15-8-16(24)10-18(22(15)30-17)21-6-5-20(31-21)13(3)27/h5-6,8,10,12,17,19H,7,9,11H2,1-4H3,(H,25,29)(H,26,28)/t17?,19-/m0/s1
InChIKeyQXVLBGOSZCARLE-NNBQYGFHSA-N
MW446.54 g/mol
LogP3.73
Rot. Bonds8

About (2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide

(2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide (PubChem CID 45188677) has the molecular formula C23H27FN2O4S and a molecular weight of 446.54 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide
PubChem CID45188677
Molecular FormulaC23H27FN2O4S
Molecular Weight446.54 g/mol
Exact Mass446.17
IUPAC Name(2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NCC1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1
InChIInChI=1S/C23H27FN2O4S/c1-12(2)7-19(26-14(4)28)23(29)25-11-17-9-15-8-16(24)10-18(22(15)30-17)21-6-5-20(31-21)13(3)27/h5-6,8,10,12,17,19H,7,9,11H2,1-4H3,(H,25,29)(H,26,28)/t17?,19-/m0/s1
InChIKeyQXVLBGOSZCARLE-NNBQYGFHSA-N
XLogP3.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide (CID 45188677) is (2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)NCC1Cc2cc(F)cc(-c3ccc(C(C)=O)s3)c2O1.
What is the InChIKey of (2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide?
The InChIKey is QXVLBGOSZCARLE-NNBQYGFHSA-N. The full InChI is InChI=1S/C23H27FN2O4S/c1-12(2)7-19(26-14(4)28)23(29)25-11-17-9-15-8-16(24)10-18(22(15)30-17)21-6-5-20(31-21)13(3)27/h5-6,8,10,12,17,19H,7,9,11H2,1-4H3,(H,25,29)(H,26,28)/t17?,19-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide?
(2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide has a molecular weight of 446.54 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide is sourced from PubChem (CID 45188677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).