2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide

C18H24N2O3S — CID 31735919

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
SMILESCC(C)[C@H](NC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1cccs1
InChIInChI=1S/C18H24N2O3S/c1-11(2)16(14-8-5-9-24-14)19-15(21)10-20-17(22)12-6-3-4-7-13(12)18(20)23/h5,8-9,11-13,16H,3-4,6-7,10H2,1-2H3,(H,19,21)/t12-,13-,16-/m0/s1
InChIKeyCVOQKCWEWHLXMV-XEZPLFJOSA-N
MW348.47 g/mol
LogP2.74
Rot. Bonds5

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide (PubChem CID 31735919) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
PubChem CID31735919
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
SMILESCC(C)[C@H](NC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1cccs1
InChIInChI=1S/C18H24N2O3S/c1-11(2)16(14-8-5-9-24-14)19-15(21)10-20-17(22)12-6-3-4-7-13(12)18(20)23/h5,8-9,11-13,16H,3-4,6-7,10H2,1-2H3,(H,19,21)/t12-,13-,16-/m0/s1
InChIKeyCVOQKCWEWHLXMV-XEZPLFJOSA-N
XLogP2.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 9051678
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46828413
2-(3,4-dihydroxypyrrolidin-1-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 106672150
2-[(6aS)-6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 98747562
(2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 119368157
2-(4-formylpiperidin-1-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 62656121
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide
CID 92854291
2-(4-ethylpiperazin-1-yl)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 36799965
2-(3-formylpiperidin-1-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 62656575
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 120505467
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 92508260
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8581331

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide (CID 31735919) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide is CC(C)[C@H](NC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1cccs1.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide?
The InChIKey is CVOQKCWEWHLXMV-XEZPLFJOSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-11(2)16(14-8-5-9-24-14)19-15(21)10-20-17(22)12-6-3-4-7-13(12)18(20)23/h5,8-9,11-13,16H,3-4,6-7,10H2,1-2H3,(H,19,21)/t12-,13-,16-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide has a molecular weight of 348.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide is sourced from PubChem (CID 31735919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).