dimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate

C23H18N2O5S — CID 2231332

IUPACdimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C23H18N2O5S/c1-29-21(26)14-11-12-15(22(27)30-2)16(13-14)24-23(28)25-17-7-3-5-9-19(17)31-20-10-6-4-8-18(20)25/h3-13H,1-2H3,(H,24,28)
InChIKeyAIAQIIQCOWDGRT-UHFFFAOYSA-N
MW434.47 g/mol
LogP5.09
Rot. Bonds3

About dimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate

dimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate (PubChem CID 2231332) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is dimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate
PubChem CID2231332
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Namedimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C23H18N2O5S/c1-29-21(26)14-11-12-15(22(27)30-2)16(13-14)24-23(28)25-17-7-3-5-9-19(17)31-20-10-6-4-8-18(20)25/h3-13H,1-2H3,(H,24,28)
InChIKeyAIAQIIQCOWDGRT-UHFFFAOYSA-N
XLogP5.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate (CID 2231332) is dimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)N2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of dimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate?
The InChIKey is AIAQIIQCOWDGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-29-21(26)14-11-12-15(22(27)30-2)16(13-14)24-23(28)25-17-7-3-5-9-19(17)31-20-10-6-4-8-18(20)25/h3-13H,1-2H3,(H,24,28).
What are the key properties of dimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate?
dimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate has a molecular weight of 434.47 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(phenothiazine-10-carbonylamino)benzene-1,4-dicarboxylate is sourced from PubChem (CID 2231332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).