2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile

C17H18N2O2S2 — CID 51981265

IUPAC2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile
SMILESN#Cc1ccccc1CN(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O2S2/c18-10-14-4-1-2-5-15(14)11-19(12-17-6-3-8-22-17)16-7-9-23(20,21)13-16/h1-6,8,16H,7,9,11-13H2/t16-/m1/s1
InChIKeyGRXFRXOJAZIECC-MRXNPFEDSA-N
MW346.48 g/mol
LogP2.81
Rot. Bonds5

About 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile

2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile (PubChem CID 51981265) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile
PubChem CID51981265
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Name2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile
SMILESN#Cc1ccccc1CN(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O2S2/c18-10-14-4-1-2-5-15(14)11-19(12-17-6-3-8-22-17)16-7-9-23(20,21)13-16/h1-6,8,16H,7,9,11-13H2/t16-/m1/s1
InChIKeyGRXFRXOJAZIECC-MRXNPFEDSA-N
XLogP2.81
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60838541
(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine
CID 51941332
(3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine
CID 51941331
2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-N-[(2-fluorophenyl)methyl]acetamide
CID 18144876
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 134001295
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 17486269
N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 7447531
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 124765100
2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 78822354
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 7299216
N-(1,1-dioxothiolan-3-yl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]-N-methylacetamide
CID 46614567

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile?
The IUPAC name of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile (CID 51981265) is 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile is N#Cc1ccccc1CN(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile?
The InChIKey is GRXFRXOJAZIECC-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c18-10-14-4-1-2-5-15(14)11-19(12-17-6-3-8-22-17)16-7-9-23(20,21)13-16/h1-6,8,16H,7,9,11-13H2/t16-/m1/s1.
What are the key properties of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile?
2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile has a molecular weight of 346.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 51981265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).