(2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide

C20H19N3OS2 — CID 46883464

IUPAC(2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide
SMILESN#C[C@H](Cc1ccc(-c2ccccc2)s1)NC(=O)[C@@H](N)Cc1cccs1
InChIInChI=1S/C20H19N3OS2/c21-13-15(23-20(24)18(22)12-16-7-4-10-25-16)11-17-8-9-19(26-17)14-5-2-1-3-6-14/h1-10,15,18H,11-12,22H2,(H,23,24)/t15-,18-/m0/s1
InChIKeyBGLNHGYQNVKDBL-YJBOKZPZSA-N
MW381.53 g/mol
LogP3.60
Rot. Bonds7

About (2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide

(2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide (PubChem CID 46883464) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide
PubChem CID46883464
Molecular FormulaC20H19N3OS2
Molecular Weight381.53 g/mol
Exact Mass381.10
IUPAC Name(2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide
SMILESN#C[C@H](Cc1ccc(-c2ccccc2)s1)NC(=O)[C@@H](N)Cc1cccs1
InChIInChI=1S/C20H19N3OS2/c21-13-15(23-20(24)18(22)12-16-7-4-10-25-16)11-17-8-9-19(26-17)14-5-2-1-3-6-14/h1-10,15,18H,11-12,22H2,(H,23,24)/t15-,18-/m0/s1
InChIKeyBGLNHGYQNVKDBL-YJBOKZPZSA-N
XLogP3.60
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Proline scaffold, 28
CID 42618125
(S)-2-amino-N-((S)-1-cyano-2-phenylethyl)-3-(thiophen-2-yl)propanamide
CID 46883427
(S)-2-amino-N-((S)-1-cyano-2-(naphthalen-2-yl)ethyl)-3-(thiophen-2-yl)propanamide
CID 46883429
N-(4-phenylbutan-2-yl)-2-(thiophen-2-yl)acetamide
CID 2914787
cis-(S)-2-amino-N-((1S,2S)-1-cyano-2-phenylcyclopropyl)-3-(thiophen-2-yl)propanamide
CID 46883470
(2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 10269517
3-phenyl-N-(2-thiophen-2-ylethyl)propanamide
CID 1508403
2,2-diphenyl-N-(2-thiophen-2-ylethyl)acetamide
CID 1508404
N-Cyclopentyl-2-[phenethyl-(2-thiophen-2-yl-acetyl)-amino]-2-thiophen-3-yl-acetamide
CID 3202479
2-[Benzyl-(2-thiophen-2-yl-acetyl)-amino]-N-cyclopentyl-2-thiophen-3-yl-acetamide
CID 3202484
N-cyclopentyl-1-[(thiophen-2-ylacetyl)amino]cyclohexanecarboxamide
CID 3438532
3-phenyl-N-(4-phenylbutan-2-yl)-2-(thiophen-2-ylsulfonylamino)propanamide
CID 4084131

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide (CID 46883464) is (2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide is N#C[C@H](Cc1ccc(-c2ccccc2)s1)NC(=O)[C@@H](N)Cc1cccs1.
What is the InChIKey of (2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide?
The InChIKey is BGLNHGYQNVKDBL-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H19N3OS2/c21-13-15(23-20(24)18(22)12-16-7-4-10-25-16)11-17-8-9-19(26-17)14-5-2-1-3-6-14/h1-10,15,18H,11-12,22H2,(H,23,24)/t15-,18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide?
(2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide has a molecular weight of 381.53 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 46883464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).