(2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide

C11H13N3OS — CID 46883466

IUPAC(2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide
SMILESN#CC1(NC(=O)[C@@H](N)Cc2cccs2)CC1
InChIInChI=1S/C11H13N3OS/c12-7-11(3-4-11)14-10(15)9(13)6-8-2-1-5-16-8/h1-2,5,9H,3-4,6,13H2,(H,14,15)/t9-/m0/s1
InChIKeyINBFODNGCPGUNU-VIFPVBQESA-N
MW235.31 g/mol
LogP0.79
Rot. Bonds4

About (2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide

(2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide (PubChem CID 46883466) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is (2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide
PubChem CID46883466
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name(2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide
SMILESN#CC1(NC(=O)[C@@H](N)Cc2cccs2)CC1
InChIInChI=1S/C11H13N3OS/c12-7-11(3-4-11)14-10(15)9(13)6-8-2-1-5-16-8/h1-2,5,9H,3-4,6,13H2,(H,14,15)/t9-/m0/s1
InChIKeyINBFODNGCPGUNU-VIFPVBQESA-N
XLogP0.79
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide (CID 46883466) is (2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide is N#CC1(NC(=O)[C@@H](N)Cc2cccs2)CC1.
What is the InChIKey of (2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide?
The InChIKey is INBFODNGCPGUNU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13N3OS/c12-7-11(3-4-11)14-10(15)9(13)6-8-2-1-5-16-8/h1-2,5,9H,3-4,6,13H2,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide?
(2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide has a molecular weight of 235.31 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1-cyanocyclopropyl)-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 46883466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).