5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide

C13H14BrNO3S2 — CID 79948140

IUPAC5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide
SMILESC#CCN(C(=O)c1cc(C)c(Br)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H14BrNO3S2/c1-3-5-15(10-4-6-20(17,18)8-10)13(16)11-7-9(2)12(14)19-11/h1,7,10H,4-6,8H2,2H3
InChIKeyXVORHJNGHHAIMO-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.08
Rot. Bonds3

About 5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide

5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide (PubChem CID 79948140) has the molecular formula C13H14BrNO3S2 and a molecular weight of 376.30 g/mol. Its IUPAC name is 5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide
PubChem CID79948140
Molecular FormulaC13H14BrNO3S2
Molecular Weight376.30 g/mol
Exact Mass374.96
IUPAC Name5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide
SMILESC#CCN(C(=O)c1cc(C)c(Br)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H14BrNO3S2/c1-3-5-15(10-4-6-20(17,18)8-10)13(16)11-7-9(2)12(14)19-11/h1,7,10H,4-6,8H2,2H3
InChIKeyXVORHJNGHHAIMO-UHFFFAOYSA-N
XLogP2.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide
CID 79466192
N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxo-N-prop-2-ynyl-1H-pyridine-3-carboxamide
CID 103717714
2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide
CID 103764437
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide
CID 103754831
3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide
CID 106547010
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide
CID 54876509
2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide
CID 79814903
5-bromo-N-ethyl-4-methyl-N-piperidin-4-ylthiophene-2-carboxamide
CID 79990331
N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide
CID 62661773
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide
CID 60948987
N-(1,1-dioxothiolan-3-yl)-2,3,5,6-tetramethyl-N-prop-2-ynylbenzenesulfonamide
CID 60542288

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide (CID 79948140) is 5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide is C#CCN(C(=O)c1cc(C)c(Br)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide?
The InChIKey is XVORHJNGHHAIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3S2/c1-3-5-15(10-4-6-20(17,18)8-10)13(16)11-7-9(2)12(14)19-11/h1,7,10H,4-6,8H2,2H3.
What are the key properties of 5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide?
5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide has a molecular weight of 376.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide is sourced from PubChem (CID 79948140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).