N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide

C17H17N3O2S2 — CID 91428295

IUPACN-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide
SMILESCN(C#N)C(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccsc1
InChIInChI=1S/C17H17N3O2S2/c1-20(12-18)17(22)15(19-16(21)14-7-8-23-10-14)11-24-9-13-5-3-2-4-6-13/h2-8,10,15H,9,11H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyBSDDRMMZFHXFNS-HNNXBMFYSA-N
MW359.48 g/mol
LogP2.72
Rot. Bonds7

About N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide

N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide (PubChem CID 91428295) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide
PubChem CID91428295
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC NameN-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide
SMILESCN(C#N)C(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccsc1
InChIInChI=1S/C17H17N3O2S2/c1-20(12-18)17(22)15(19-16(21)14-7-8-23-10-14)11-24-9-13-5-3-2-4-6-13/h2-8,10,15H,9,11H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyBSDDRMMZFHXFNS-HNNXBMFYSA-N
XLogP2.72
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 91596654
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 91078903
3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide
CID 90719522
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 91198202
N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide
CID 87849968
4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 87927250
4-phenyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 114916656
N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 87848249
N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide
CID 59791740
N-(4-phenylbutan-2-yl)thiophene-3-carboxamide
CID 78803823
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 87926953

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide?
The IUPAC name of N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide (CID 91428295) is N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide is CN(C#N)C(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccsc1.
What is the InChIKey of N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide?
The InChIKey is BSDDRMMZFHXFNS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-20(12-18)17(22)15(19-16(21)14-7-8-23-10-14)11-24-9-13-5-3-2-4-6-13/h2-8,10,15H,9,11H2,1H3,(H,19,21)/t15-/m0/s1.
What are the key properties of N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide?
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide has a molecular weight of 359.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 91428295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).