2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid

C10H12BrNO3S — CID 43354005

IUPAC2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1csc(Br)c1)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-5(2)8(10(14)15)12-9(13)6-3-7(11)16-4-6/h3-5,8H,1-2H3,(H,12,13)(H,14,15)
InChIKeyMUNCOWKSZGRBAX-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.35
Rot. Bonds4

About 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid

2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 43354005) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid
PubChem CID43354005
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1csc(Br)c1)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-5(2)8(10(14)15)12-9(13)6-3-7(11)16-4-6/h3-5,8H,1-2H3,(H,12,13)(H,14,15)
InChIKeyMUNCOWKSZGRBAX-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid (CID 43354005) is 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1csc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is MUNCOWKSZGRBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-5(2)8(10(14)15)12-9(13)6-3-7(11)16-4-6/h3-5,8H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid?
2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 306.18 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 43354005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).