N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide

C13H15NO4S2 — CID 64905801

IUPACN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCc1ccc(C#CCO)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15NO4S2/c15-6-1-2-11-3-4-12(19-11)8-14-13(16)10-5-7-20(17,18)9-10/h3-4,10,15H,5-9H2,(H,14,16)
InChIKeyDTNPAAKQFPQGCC-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.14
Rot. Bonds3

About N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide

N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 64905801) has the molecular formula C13H15NO4S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID64905801
Molecular FormulaC13H15NO4S2
Molecular Weight313.40 g/mol
Exact Mass313.04
IUPAC NameN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCc1ccc(C#CCO)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15NO4S2/c15-6-1-2-11-3-4-12(19-11)8-14-13(16)10-5-7-20(17,18)9-10/h3-4,10,15H,5-9H2,(H,14,16)
InChIKeyDTNPAAKQFPQGCC-UHFFFAOYSA-N
XLogP0.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 94200158
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5-methyloxolane-2-carboxamide
CID 81329988
N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 107231377
3-[5-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 99944965
3-[5-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 77092150
N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 47250589
N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157738
2-(2-hydroxyphenyl)-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]acetamide
CID 80722992
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide
CID 103021901
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]cyclopentanesulfonamide
CID 105361524
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742
N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methyloxolane-3-carboxamide
CID 79763423

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide (CID 64905801) is N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide is O=C(NCc1ccc(C#CCO)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is DTNPAAKQFPQGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S2/c15-6-1-2-11-3-4-12(19-11)8-14-13(16)10-5-7-20(17,18)9-10/h3-4,10,15H,5-9H2,(H,14,16).
What are the key properties of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide?
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 64905801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).