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

C18H21N3O3S — CID 2650157

IUPACN-[(2S)-1-(2-acetamidoethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
SMILESCC(=O)NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1
InChIInChI=1S/C18H21N3O3S/c1-13(22)19-9-10-20-17(23)15(12-14-6-3-2-4-7-14)21-18(24)16-8-5-11-25-16/h2-8,11,15H,9-10,12H2,1H3,(H,19,22)(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeySKWXICPVTGSGFB-HNNXBMFYSA-N
MW359.45 g/mol
LogP1.34
Rot. Bonds8

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

N-[(2S)-1-(2-acetamidoethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide (PubChem CID 2650157) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[(2S)-1-(2-acetamidoethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-acetamidoethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
PubChem CID2650157
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[(2S)-1-(2-acetamidoethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
SMILESCC(=O)NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1
InChIInChI=1S/C18H21N3O3S/c1-13(22)19-9-10-20-17(23)15(12-14-6-3-2-4-7-14)21-18(24)16-8-5-11-25-16/h2-8,11,15H,9-10,12H2,1H3,(H,19,22)(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeySKWXICPVTGSGFB-HNNXBMFYSA-N
XLogP1.34
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-acetamidoethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-(2-acetamidoethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide (CID 2650157) is N-[(2S)-1-(2-acetamidoethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(2-acetamidoethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(2-acetamidoethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide is CC(=O)NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1.
What is the InChIKey of N-[(2S)-1-(2-acetamidoethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?
The InChIKey is SKWXICPVTGSGFB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13(22)19-9-10-20-17(23)15(12-14-6-3-2-4-7-14)21-18(24)16-8-5-11-25-16/h2-8,11,15H,9-10,12H2,1H3,(H,19,22)(H,20,23)(H,21,24)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(2-acetamidoethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?
N-[(2S)-1-(2-acetamidoethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-acetamidoethylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2650157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).