3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid

C11H14ClNO3S — CID 103400274

IUPAC3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCc1csc(C(=O)NC(C)C(C)C(=O)O)c1Cl
InChIInChI=1S/C11H14ClNO3S/c1-5-4-17-9(8(5)12)10(14)13-7(3)6(2)11(15)16/h4,6-7H,1-3H3,(H,13,14)(H,15,16)
InChIKeyISRNVPDTDVTFLT-UHFFFAOYSA-N
MW275.76 g/mol
LogP2.55
Rot. Bonds4

About 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid

3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 103400274) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
PubChem CID103400274
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC Name3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCc1csc(C(=O)NC(C)C(C)C(=O)O)c1Cl
InChIInChI=1S/C11H14ClNO3S/c1-5-4-17-9(8(5)12)10(14)13-7(3)6(2)11(15)16/h4,6-7H,1-3H3,(H,13,14)(H,15,16)
InChIKeyISRNVPDTDVTFLT-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid (CID 103400274) is 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid is Cc1csc(C(=O)NC(C)C(C)C(=O)O)c1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is ISRNVPDTDVTFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c1-5-4-17-9(8(5)12)10(14)13-7(3)6(2)11(15)16/h4,6-7H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid?
3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 275.76 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 103400274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).