2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide

C18H22N2O3S2 — CID 124737319

IUPAC2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESCN(CC(=O)N[C@@H](c1ccccc1)c1cccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O3S2/c1-20(15-9-11-25(22,23)13-15)12-17(21)19-18(16-8-5-10-24-16)14-6-3-2-4-7-14/h2-8,10,15,18H,9,11-13H2,1H3,(H,19,21)/t15-,18-/m0/s1
InChIKeyPQTDLWMHVIEXPF-YJBOKZPZSA-N
MW378.52 g/mol
LogP2.07
Rot. Bonds6

About 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide

2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 124737319) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
PubChem CID124737319
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESCN(CC(=O)N[C@@H](c1ccccc1)c1cccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O3S2/c1-20(15-9-11-25(22,23)13-15)12-17(21)19-18(16-8-5-10-24-16)14-6-3-2-4-7-14/h2-8,10,15,18H,9,11-13H2,1H3,(H,19,21)/t15-,18-/m0/s1
InChIKeyPQTDLWMHVIEXPF-YJBOKZPZSA-N
XLogP2.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide
CID 18090427
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 40804196
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide
CID 60551924
2-cyclohexyl-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46565052
2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41167185
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylethyl]acetamide
CID 110221792
2-[(1,1-dioxothian-4-yl)-methylamino]-N-[(1R)-1,2-diphenylethyl]acetamide
CID 95786005
3-cyclohexyl-N-[phenyl(thiophen-2-yl)methyl]propanamide
CID 18290416
2-[methyl-[(4-methylphenyl)methyl]amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46614583
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9114988
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 18191491
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8866543

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide (CID 124737319) is 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide is CN(CC(=O)N[C@@H](c1ccccc1)c1cccs1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The InChIKey is PQTDLWMHVIEXPF-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-20(15-9-11-25(22,23)13-15)12-17(21)19-18(16-8-5-10-24-16)14-6-3-2-4-7-14/h2-8,10,15,18H,9,11-13H2,1H3,(H,19,21)/t15-,18-/m0/s1.
What are the key properties of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 378.52 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 124737319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).