4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid

C12H11NO3S2 — CID 762476

IUPAC4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)c2cccs2)c(C(=O)O)c1C
InChIInChI=1S/C12H11NO3S2/c1-6-7(2)18-11(9(6)12(15)16)13-10(14)8-4-3-5-17-8/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKeyYJDLCWADFMXRGP-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.38
Rot. Bonds3

About 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid

4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 762476) has the molecular formula C12H11NO3S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID762476
Molecular FormulaC12H11NO3S2
Molecular Weight281.36 g/mol
Exact Mass281.02
IUPAC Name4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)c2cccs2)c(C(=O)O)c1C
InChIInChI=1S/C12H11NO3S2/c1-6-7(2)18-11(9(6)12(15)16)13-10(14)8-4-3-5-17-8/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKeyYJDLCWADFMXRGP-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid (CID 762476) is 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid is Cc1sc(NC(=O)c2cccs2)c(C(=O)O)c1C.
What is the InChIKey of 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is YJDLCWADFMXRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S2/c1-6-7(2)18-11(9(6)12(15)16)13-10(14)8-4-3-5-17-8/h3-5H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid?
4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 762476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).