ethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate

C23H20N2O5S — CID 1221905

IUPACethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(N)=O)c1C
InChIInChI=1S/C23H20N2O5S/c1-3-29-23(28)17-12(2)19(20(24)26)31-22(17)25-21(27)18-13-8-4-6-10-15(13)30-16-11-7-5-9-14(16)18/h4-11,18H,3H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyKMOQILYLFZKRMB-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.21
Rot. Bonds5

About ethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate

ethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (PubChem CID 1221905) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
PubChem CID1221905
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Nameethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(N)=O)c1C
InChIInChI=1S/C23H20N2O5S/c1-3-29-23(28)17-12(2)19(20(24)26)31-22(17)25-21(27)18-13-8-4-6-10-15(13)30-16-11-7-5-9-14(16)18/h4-11,18H,3H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyKMOQILYLFZKRMB-UHFFFAOYSA-N
XLogP4.21
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (CID 1221905) is ethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The InChIKey is KMOQILYLFZKRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-3-29-23(28)17-12(2)19(20(24)26)31-22(17)25-21(27)18-13-8-4-6-10-15(13)30-16-11-7-5-9-14(16)18/h4-11,18H,3H2,1-2H3,(H2,24,26)(H,25,27).
What are the key properties of ethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
ethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1221905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).