N-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide

C12H15NO2S2 — CID 114234272

IUPACN-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide
SMILESCCNC(=O)CSCc1cc(C#CCO)cs1
InChIInChI=1S/C12H15NO2S2/c1-2-13-12(15)9-16-8-11-6-10(7-17-11)4-3-5-14/h6-7,14H,2,5,8-9H2,1H3,(H,13,15)
InChIKeyIMNUVNNHTPYWRY-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.46
Rot. Bonds5

About N-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide

N-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide (PubChem CID 114234272) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is N-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide
PubChem CID114234272
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC NameN-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide
SMILESCCNC(=O)CSCc1cc(C#CCO)cs1
InChIInChI=1S/C12H15NO2S2/c1-2-13-12(15)9-16-8-11-6-10(7-17-11)4-3-5-14/h6-7,14H,2,5,8-9H2,1H3,(H,13,15)
InChIKeyIMNUVNNHTPYWRY-UHFFFAOYSA-N
XLogP1.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide?
The IUPAC name of N-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide (CID 114234272) is N-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide is CCNC(=O)CSCc1cc(C#CCO)cs1.
What is the InChIKey of N-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide?
The InChIKey is IMNUVNNHTPYWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-2-13-12(15)9-16-8-11-6-10(7-17-11)4-3-5-14/h6-7,14H,2,5,8-9H2,1H3,(H,13,15).
What are the key properties of N-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide?
N-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide has a molecular weight of 269.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 114234272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).