5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide

C9H12BrNO2S — CID 43417856

IUPAC5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide
SMILESCCC(CO)NC(=O)c1csc(Br)c1
InChIInChI=1S/C9H12BrNO2S/c1-2-7(4-12)11-9(13)6-3-8(10)14-5-6/h3,5,7,12H,2,4H2,1H3,(H,11,13)
InChIKeyPNLTVFZHQVZKHN-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.01
Rot. Bonds4

About 5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide

5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide (PubChem CID 43417856) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide
PubChem CID43417856
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide
SMILESCCC(CO)NC(=O)c1csc(Br)c1
InChIInChI=1S/C9H12BrNO2S/c1-2-7(4-12)11-9(13)6-3-8(10)14-5-6/h3,5,7,12H,2,4H2,1H3,(H,11,13)
InChIKeyPNLTVFZHQVZKHN-UHFFFAOYSA-N
XLogP2.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide (CID 43417856) is 5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide is CCC(CO)NC(=O)c1csc(Br)c1.
What is the InChIKey of 5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide?
The InChIKey is PNLTVFZHQVZKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-2-7(4-12)11-9(13)6-3-8(10)14-5-6/h3,5,7,12H,2,4H2,1H3,(H,11,13).
What are the key properties of 5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide?
5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide has a molecular weight of 278.17 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-hydroxybutan-2-yl)thiophene-3-carboxamide is sourced from PubChem (CID 43417856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).