2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide

C27H26N2O5S — CID 42438277

IUPAC2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
SMILESC[C@H](c1cccs1)N(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C27H26N2O5S/c1-18(23-9-6-12-35-23)28(2)24(30)14-27(20-7-4-3-5-8-20)15-25(31)29(26(27)32)16-19-10-11-21-22(13-19)34-17-33-21/h3-13,18H,14-17H2,1-2H3/t18-,27+/m1/s1
InChIKeyDZTVBVKTQUJYOB-CLYVBNDRSA-N
MW490.58 g/mol
LogP4.28
Rot. Bonds7

About 2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide

2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide (PubChem CID 42438277) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
PubChem CID42438277
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
SMILESC[C@H](c1cccs1)N(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C27H26N2O5S/c1-18(23-9-6-12-35-23)28(2)24(30)14-27(20-7-4-3-5-8-20)15-25(31)29(26(27)32)16-19-10-11-21-22(13-19)34-17-33-21/h3-13,18H,14-17H2,1-2H3/t18-,27+/m1/s1
InChIKeyDZTVBVKTQUJYOB-CLYVBNDRSA-N
XLogP4.28
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate
CID 42345198
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
CID 45182493
2-[(3S)-2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 26354778
2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 45181207
(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
CID 42360454
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 42380351
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 42407469
2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-N-propan-2-ylacetamide
CID 45181634
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
CID 26358738
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 51074800
2-[(3S)-2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[[(2S)-oxan-2-yl]methyl]acetamide
CID 42538014
3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 42930016

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide (CID 42438277) is 2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide is C[C@H](c1cccs1)N(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The InChIKey is DZTVBVKTQUJYOB-CLYVBNDRSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-18(23-9-6-12-35-23)28(2)24(30)14-27(20-7-4-3-5-8-20)15-25(31)29(26(27)32)16-19-10-11-21-22(13-19)34-17-33-21/h3-13,18H,14-17H2,1-2H3/t18-,27+/m1/s1.
What are the key properties of 2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide has a molecular weight of 490.58 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 42438277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).