3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

C20H21ClN2O4S — CID 42366963

IUPAC3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
SMILESCC(=O)NCCC(=O)NC[C@@H]1Cc2cc(-c3ccc(C(C)=O)s3)cc(Cl)c2O1
InChIInChI=1S/C20H21ClN2O4S/c1-11(24)17-3-4-18(28-17)13-7-14-8-15(27-20(14)16(21)9-13)10-23-19(26)5-6-22-12(2)25/h3-4,7,9,15H,5-6,8,10H2,1-2H3,(H,22,25)(H,23,26)/t15-/m0/s1
InChIKeyJIZXWYKNNQNSPO-HNNXBMFYSA-N
MW420.92 g/mol
LogP3.22
Rot. Bonds7

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

3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (PubChem CID 42366963) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
PubChem CID42366963
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
SMILESCC(=O)NCCC(=O)NC[C@@H]1Cc2cc(-c3ccc(C(C)=O)s3)cc(Cl)c2O1
InChIInChI=1S/C20H21ClN2O4S/c1-11(24)17-3-4-18(28-17)13-7-14-8-15(27-20(14)16(21)9-13)10-23-19(26)5-6-22-12(2)25/h3-4,7,9,15H,5-6,8,10H2,1-2H3,(H,22,25)(H,23,26)/t15-/m0/s1
InChIKeyJIZXWYKNNQNSPO-HNNXBMFYSA-N
XLogP3.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
The IUPAC name of 3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (CID 42366963) is 3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.
What is the SMILES notation for 3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
The canonical SMILES for 3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is CC(=O)NCCC(=O)NC[C@@H]1Cc2cc(-c3ccc(C(C)=O)s3)cc(Cl)c2O1.
What is the InChIKey of 3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
The InChIKey is JIZXWYKNNQNSPO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-11(24)17-3-4-18(28-17)13-7-14-8-15(27-20(14)16(21)9-13)10-23-19(26)5-6-22-12(2)25/h3-4,7,9,15H,5-6,8,10H2,1-2H3,(H,22,25)(H,23,26)/t15-/m0/s1.
What are the key properties of 3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide has a molecular weight of 420.92 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is sourced from PubChem (CID 42366963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).