5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid

C21H16N2O4S — CID 1226415

IUPAC5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid
SMILESCC(=NNC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(C(=O)O)s1
InChIInChI=1S/C21H16N2O4S/c1-12(17-10-11-18(28-17)21(25)26)22-23-20(24)19-13-6-2-4-8-15(13)27-16-9-5-3-7-14(16)19/h2-11,19H,1H3,(H,23,24)(H,25,26)
InChIKeyXZOJIFXSVICLNI-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.22
Rot. Bonds4

About 5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid

5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid (PubChem CID 1226415) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid
PubChem CID1226415
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid
SMILESCC(=NNC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(C(=O)O)s1
InChIInChI=1S/C21H16N2O4S/c1-12(17-10-11-18(28-17)21(25)26)22-23-20(24)19-13-6-2-4-8-15(13)27-16-9-5-3-7-14(16)19/h2-11,19H,1H3,(H,23,24)(H,25,26)
InChIKeyXZOJIFXSVICLNI-UHFFFAOYSA-N
XLogP4.22
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid (CID 1226415) is 5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid is CC(=NNC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid?
The InChIKey is XZOJIFXSVICLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-12(17-10-11-18(28-17)21(25)26)22-23-20(24)19-13-6-2-4-8-15(13)27-16-9-5-3-7-14(16)19/h2-11,19H,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid?
5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid has a molecular weight of 392.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-methyl-N-(9H-xanthene-9-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 1226415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).