3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid

C15H16ClNO2S — CID 83035171

IUPAC3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCc1ccc(-c2sc(C(=O)O)c(N)c2C(C)C)cc1Cl
InChIInChI=1S/C15H16ClNO2S/c1-7(2)11-12(17)14(15(18)19)20-13(11)9-5-4-8(3)10(16)6-9/h4-7H,17H2,1-3H3,(H,18,19)
InChIKeyWVDNTMKZNKYKBR-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.78
Rot. Bonds3

About 3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid

3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid (PubChem CID 83035171) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
PubChem CID83035171
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCc1ccc(-c2sc(C(=O)O)c(N)c2C(C)C)cc1Cl
InChIInChI=1S/C15H16ClNO2S/c1-7(2)11-12(17)14(15(18)19)20-13(11)9-5-4-8(3)10(16)6-9/h4-7H,17H2,1-3H3,(H,18,19)
InChIKeyWVDNTMKZNKYKBR-UHFFFAOYSA-N
XLogP4.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid (CID 83035171) is 3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid is Cc1ccc(-c2sc(C(=O)O)c(N)c2C(C)C)cc1Cl.
What is the InChIKey of 3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
The InChIKey is WVDNTMKZNKYKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-7(2)11-12(17)14(15(18)19)20-13(11)9-5-4-8(3)10(16)6-9/h4-7H,17H2,1-3H3,(H,18,19).
What are the key properties of 3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid?
3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid has a molecular weight of 309.82 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 83035171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).