2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide

C14H20N2O2S2 — CID 97087904

IUPAC2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide
SMILESC[C@@H](Cc1cccs1)N(C)CC(=O)N[C@@H]1CCSC1=O
InChIInChI=1S/C14H20N2O2S2/c1-10(8-11-4-3-6-19-11)16(2)9-13(17)15-12-5-7-20-14(12)18/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,15,17)/t10-,12+/m0/s1
InChIKeyACBFUKJPPOXMRQ-CMPLNLGQSA-N
MW312.46 g/mol
LogP1.76
Rot. Bonds6

About 2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide

2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide (PubChem CID 97087904) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide
PubChem CID97087904
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide
SMILESC[C@@H](Cc1cccs1)N(C)CC(=O)N[C@@H]1CCSC1=O
InChIInChI=1S/C14H20N2O2S2/c1-10(8-11-4-3-6-19-11)16(2)9-13(17)15-12-5-7-20-14(12)18/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,15,17)/t10-,12+/m0/s1
InChIKeyACBFUKJPPOXMRQ-CMPLNLGQSA-N
XLogP1.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-4-oxopentan-3-yl)-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]acetamide
CID 79488662
S-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate
CID 76968388
2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-(thiophen-2-ylmethyl)propanamide
CID 86909979
1-(4-bromophenyl)-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]ethanone
CID 79486106
1-(3-chlorophenyl)-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]ethanone
CID 79486408
1-[methyl(1-thiophen-2-ylpropan-2-yl)amino]propan-2-ol
CID 79485730
N'-methyl-2-methylidene-N'-(1-thiophen-2-ylpropan-2-yl)propane-1,3-diamine
CID 103070954
1-(5-methylthiophen-2-yl)-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]ethanone
CID 79486407
3-cyclopropyl-1-methyl-1-(1-thiophen-2-ylpropan-2-yl)thiourea
CID 115673593
1-(3,4-dimethylphenyl)-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]ethanone
CID 79488675
4,4-dimethyl-1-[methyl(1-thiophen-2-ylpropan-2-yl)amino]pentan-3-one
CID 79486739
4-[2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]acetyl]benzonitrile
CID 79488497

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide?
The IUPAC name of 2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide (CID 97087904) is 2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide is C[C@@H](Cc1cccs1)N(C)CC(=O)N[C@@H]1CCSC1=O.
What is the InChIKey of 2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide?
The InChIKey is ACBFUKJPPOXMRQ-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-10(8-11-4-3-6-19-11)16(2)9-13(17)15-12-5-7-20-14(12)18/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,15,17)/t10-,12+/m0/s1.
What are the key properties of 2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide?
2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide has a molecular weight of 312.46 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-N-[(3R)-2-oxothiolan-3-yl]acetamide is sourced from PubChem (CID 97087904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).