ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate

C12H16ClNO3S2 — CID 47368145

IUPACethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CSCc1ccc(Cl)s1
InChIInChI=1S/C12H16ClNO3S2/c1-3-17-12(16)8(2)14-11(15)7-18-6-9-4-5-10(13)19-9/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyNPUHPYCKBMPUKL-UHFFFAOYSA-N
MW321.85 g/mol
LogP2.70
Rot. Bonds7

About ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate

ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate (PubChem CID 47368145) has the molecular formula C12H16ClNO3S2 and a molecular weight of 321.85 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate
PubChem CID47368145
Molecular FormulaC12H16ClNO3S2
Molecular Weight321.85 g/mol
Exact Mass321.03
IUPAC Nameethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CSCc1ccc(Cl)s1
InChIInChI=1S/C12H16ClNO3S2/c1-3-17-12(16)8(2)14-11(15)7-18-6-9-4-5-10(13)19-9/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyNPUHPYCKBMPUKL-UHFFFAOYSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate with MolForge

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Related Compounds

2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 43418794
ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 61343328
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-hydroxybutan-2-yl)acetamide
CID 115283632
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methoxyacetamide
CID 60701138
(2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821452
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 43171672
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]-N-propan-2-ylacetamide
CID 9475930
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2-hydroxypentyl)acetamide
CID 115700723
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-2-ethylbutanoic acid
CID 79806357
2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
CID 65218089
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103944560
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]propanoic acid
CID 62626392

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate?
The IUPAC name of ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate (CID 47368145) is ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate is CCOC(=O)C(C)NC(=O)CSCc1ccc(Cl)s1.
What is the InChIKey of ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate?
The InChIKey is NPUHPYCKBMPUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S2/c1-3-17-12(16)8(2)14-11(15)7-18-6-9-4-5-10(13)19-9/h4-5,8H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate?
ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate has a molecular weight of 321.85 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate is sourced from PubChem (CID 47368145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).