[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate

C12H12ClNO3S2 — CID 9331463

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate
SMILESC#CCNC(=O)COC(=O)CSCc1ccc(Cl)s1
InChIInChI=1S/C12H12ClNO3S2/c1-2-5-14-11(15)6-17-12(16)8-18-7-9-3-4-10(13)19-9/h1,3-4H,5-8H2,(H,14,15)
InChIKeyISRTZJILROCEGJ-UHFFFAOYSA-N
MW317.82 g/mol
LogP1.93
Rot. Bonds7

About [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate (PubChem CID 9331463) has the molecular formula C12H12ClNO3S2 and a molecular weight of 317.82 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate
PubChem CID9331463
Molecular FormulaC12H12ClNO3S2
Molecular Weight317.82 g/mol
Exact Mass316.99
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate
SMILESC#CCNC(=O)COC(=O)CSCc1ccc(Cl)s1
InChIInChI=1S/C12H12ClNO3S2/c1-2-5-14-11(15)6-17-12(16)8-18-7-9-3-4-10(13)19-9/h1,3-4H,5-8H2,(H,14,15)
InChIKeyISRTZJILROCEGJ-UHFFFAOYSA-N
XLogP1.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methoxyacetamide
CID 60701138
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8841514
ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate
CID 47368145
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 8623417
2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-prop-2-ynylacetamide
CID 27072038
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 43418794
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2,3-dihydroxypropyl)acetamide
CID 66177472
4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 62042225
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide
CID 32623748
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-hydroxybutan-2-yl)acetamide
CID 115283632
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-2-ethylbutanoic acid
CID 79806357
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2-hydroxypentyl)acetamide
CID 115700723

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate (CID 9331463) is [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate is C#CCNC(=O)COC(=O)CSCc1ccc(Cl)s1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate?
The InChIKey is ISRTZJILROCEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S2/c1-2-5-14-11(15)6-17-12(16)8-18-7-9-3-4-10(13)19-9/h1,3-4H,5-8H2,(H,14,15).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate has a molecular weight of 317.82 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetate is sourced from PubChem (CID 9331463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).