ethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate

C17H17NO3S3 — CID 21138918

IUPACethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate
SMILESCCOC(=O)[C@H](CO)Nc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C17H17NO3S3/c1-2-21-17(20)11(10-19)18-16-8-7-15(24-16)14-6-5-13(23-14)12-4-3-9-22-12/h3-9,11,18-19H,2,10H2,1H3/t11-/m0/s1
InChIKeyQMDHVXFJJYUXPA-NSHDSACASA-N
MW379.53 g/mol
LogP4.54
Rot. Bonds7

About ethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate

ethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate (PubChem CID 21138918) has the molecular formula C17H17NO3S3 and a molecular weight of 379.53 g/mol. Its IUPAC name is ethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate
PubChem CID21138918
Molecular FormulaC17H17NO3S3
Molecular Weight379.53 g/mol
Exact Mass379.04
IUPAC Nameethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate
SMILESCCOC(=O)[C@H](CO)Nc1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C17H17NO3S3/c1-2-21-17(20)11(10-19)18-16-8-7-15(24-16)14-6-5-13(23-14)12-4-3-9-22-12/h3-9,11,18-19H,2,10H2,1H3/t11-/m0/s1
InChIKeyQMDHVXFJJYUXPA-NSHDSACASA-N
XLogP4.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate with MolForge

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Related Compounds

ethyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 58814529
ethyl 5-(5-thiophen-2-ylthiophen-2-yl)-1,3,4-thiadiazole-2-carboxylate
CID 66647225
ethyl 2-(5-thiophen-2-ylthiophen-2-yl)-1,3-thiazole-5-carboxylate
CID 66644585
ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
CID 167650197
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methanol
CID 15838027
ethyl 2-(4-fluoroanilino)-3-hydroxypropanoate
CID 104711228
2-methyl-5-thiophen-2-ylthiophene;propane
CID 142257628
ethyl 2-acetamido-3-(6-thiophen-2-yl-3-pyridinyl)propanoate
CID 101345384
ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate
CID 140935860
ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
CID 125041848
ethyl 2-(1-thiophen-2-ylbutylamino)butanoate
CID 64668989

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate?
The IUPAC name of ethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate (CID 21138918) is ethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate?
The canonical SMILES for ethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate is CCOC(=O)[C@H](CO)Nc1ccc(-c2ccc(-c3cccs3)s2)s1.
What is the InChIKey of ethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate?
The InChIKey is QMDHVXFJJYUXPA-NSHDSACASA-N. The full InChI is InChI=1S/C17H17NO3S3/c1-2-21-17(20)11(10-19)18-16-8-7-15(24-16)14-6-5-13(23-14)12-4-3-9-22-12/h3-9,11,18-19H,2,10H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate?
ethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate has a molecular weight of 379.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-hydroxy-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]amino]propanoate is sourced from PubChem (CID 21138918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).