3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide

C11H12BrNOS — CID 78970456

IUPAC3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide
SMILESC#CCN(CCC)C(=O)c1sccc1Br
InChIInChI=1S/C11H12BrNOS/c1-3-6-13(7-4-2)11(14)10-9(12)5-8-15-10/h1,5,8H,4,6-7H2,2H3
InChIKeyZBGKZWHJPDEMSV-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.00
Rot. Bonds4

About 3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide

3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide (PubChem CID 78970456) has the molecular formula C11H12BrNOS and a molecular weight of 286.19 g/mol. Its IUPAC name is 3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide
PubChem CID78970456
Molecular FormulaC11H12BrNOS
Molecular Weight286.19 g/mol
Exact Mass284.98
IUPAC Name3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide
SMILESC#CCN(CCC)C(=O)c1sccc1Br
InChIInChI=1S/C11H12BrNOS/c1-3-6-13(7-4-2)11(14)10-9(12)5-8-15-10/h1,5,8H,4,6-7H2,2H3
InChIKeyZBGKZWHJPDEMSV-UHFFFAOYSA-N
XLogP3.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N,N-dipropylthiophene-2-carboxamide
CID 55028228
2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79275282
3-bromo-N-(2-hydroxyethyl)-N-propylthiophene-2-carboxamide
CID 60778343
2-bromo-N-propyl-N-prop-2-ynylbenzamide
CID 78971034
3-bromo-N-(piperidin-4-ylmethyl)-N-propylthiophene-2-carboxamide
CID 79720482
3-bromo-N-butyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 60778389
6-bromo-N-propyl-N-prop-2-ynylpyridine-2-carboxamide
CID 103889845
N-(2-amino-2-oxoethyl)-3-bromo-N-ethylthiophene-2-carboxamide
CID 103102639
3-bromo-N-[3-(dimethylamino)propyl]-N-ethylthiophene-2-carboxamide
CID 102978871
N-(cyanomethyl)-3-methyl-N-propylthiophene-2-carboxamide
CID 61224307
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 78970596

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide (CID 78970456) is 3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide is C#CCN(CCC)C(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide?
The InChIKey is ZBGKZWHJPDEMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNOS/c1-3-6-13(7-4-2)11(14)10-9(12)5-8-15-10/h1,5,8H,4,6-7H2,2H3.
What are the key properties of 3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide?
3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide has a molecular weight of 286.19 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide is sourced from PubChem (CID 78970456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).