2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid

C13H12Cl2N2O3S — CID 43356730

IUPAC2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)c2cc(Cl)c(Cl)n2C)c(C(=O)O)c1C
InChIInChI=1S/C13H12Cl2N2O3S/c1-5-6(2)21-12(9(5)13(19)20)16-11(18)8-4-7(14)10(15)17(8)3/h4H,1-3H3,(H,16,18)(H,19,20)
InChIKeyKUPKFIHEWPLMGS-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.96
Rot. Bonds3

About 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid

2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 43356730) has the molecular formula C13H12Cl2N2O3S and a molecular weight of 347.22 g/mol. Its IUPAC name is 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID43356730
Molecular FormulaC13H12Cl2N2O3S
Molecular Weight347.22 g/mol
Exact Mass345.99
IUPAC Name2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)c2cc(Cl)c(Cl)n2C)c(C(=O)O)c1C
InChIInChI=1S/C13H12Cl2N2O3S/c1-5-6(2)21-12(9(5)13(19)20)16-11(18)8-4-7(14)10(15)17(8)3/h4H,1-3H3,(H,16,18)(H,19,20)
InChIKeyKUPKFIHEWPLMGS-UHFFFAOYSA-N
XLogP3.96
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid (CID 43356730) is 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid is Cc1sc(NC(=O)c2cc(Cl)c(Cl)n2C)c(C(=O)O)c1C.
What is the InChIKey of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is KUPKFIHEWPLMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3S/c1-5-6(2)21-12(9(5)13(19)20)16-11(18)8-4-7(14)10(15)17(8)3/h4H,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid?
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 347.22 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 43356730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).