N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide

C16H15N3O2S — CID 162654107

IUPACN-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
SMILESN#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1
InChIInChI=1S/C16H15N3O2S/c17-8-9-18-15(20)13(11-12-5-2-1-3-6-12)19-16(21)14-7-4-10-22-14/h1-7,10,13H,9,11H2,(H,18,20)(H,19,21)/t13-/m0/s1
InChIKeyAOUBIOBIGLBKBZ-ZDUSSCGKSA-N
MW313.38 g/mol
LogP1.73
Rot. Bonds6

About N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide (PubChem CID 162654107) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
PubChem CID162654107
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC NameN-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
SMILESN#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1
InChIInChI=1S/C16H15N3O2S/c17-8-9-18-15(20)13(11-12-5-2-1-3-6-12)19-16(21)14-7-4-10-22-14/h1-7,10,13H,9,11H2,(H,18,20)(H,19,21)/t13-/m0/s1
InChIKeyAOUBIOBIGLBKBZ-ZDUSSCGKSA-N
XLogP1.73
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide (CID 162654107) is N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide is N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?
The InChIKey is AOUBIOBIGLBKBZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15N3O2S/c17-8-9-18-15(20)13(11-12-5-2-1-3-6-12)19-16(21)14-7-4-10-22-14/h1-7,10,13H,9,11H2,(H,18,20)(H,19,21)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?
N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide has a molecular weight of 313.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 162654107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).