5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide

C13H15NO4S2 — CID 79696155

IUPAC5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide
SMILESCC1(NC(=O)c2csc(C#CCO)c2)CCS(=O)(=O)C1
InChIInChI=1S/C13H15NO4S2/c1-13(4-6-20(17,18)9-13)14-12(16)10-7-11(19-8-10)3-2-5-15/h7-8,15H,4-6,9H2,1H3,(H,14,16)
InChIKeySSKWTTDEYBVCJA-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.40
Rot. Bonds2

About 5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide

5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide (PubChem CID 79696155) has the molecular formula C13H15NO4S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide
PubChem CID79696155
Molecular FormulaC13H15NO4S2
Molecular Weight313.40 g/mol
Exact Mass313.04
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide
SMILESCC1(NC(=O)c2csc(C#CCO)c2)CCS(=O)(=O)C1
InChIInChI=1S/C13H15NO4S2/c1-13(4-6-20(17,18)9-13)14-12(16)10-7-11(19-8-10)3-2-5-15/h7-8,15H,4-6,9H2,1H3,(H,14,16)
InChIKeySSKWTTDEYBVCJA-UHFFFAOYSA-N
XLogP0.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.40
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

5-(3-hydroxyprop-1-ynyl)-N-(1-methylcyclohexyl)thiophene-3-carboxamide
CID 79696223
2-N,4-N-bis(3-methyl-1,1-dioxothiolan-3-yl)thiophene-2,4-dicarboxamide
CID 166181280
5-(3-hydroxyprop-1-ynyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 79693657
3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
5-(3-hydroxyprop-1-ynyl)-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide
CID 79692226
5-(3-hydroxyprop-1-ynyl)-N-pentan-3-ylthiophene-3-carboxamide
CID 79694004
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide
CID 43057320
N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51173105
2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
CID 140870093
N-(4-fluorophenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696600

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide (CID 79696155) is 5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide is CC1(NC(=O)c2csc(C#CCO)c2)CCS(=O)(=O)C1.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide?
The InChIKey is SSKWTTDEYBVCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S2/c1-13(4-6-20(17,18)9-13)14-12(16)10-7-11(19-8-10)3-2-5-15/h7-8,15H,4-6,9H2,1H3,(H,14,16).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide?
5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)thiophene-3-carboxamide is sourced from PubChem (CID 79696155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).