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

C27H28N2O5S — CID 1010754

IUPACethyl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C27H28N2O5S/c1-5-29(6-2)26(31)23-16(4)21(27(32)33-7-3)25(35-23)28-24(30)22-17-12-8-10-14-19(17)34-20-15-11-9-13-18(20)22/h8-15,22H,5-7H2,1-4H3,(H,28,30)
InChIKeyVWXTZRAGSPUDEM-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.59
Rot. Bonds7

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

ethyl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (PubChem CID 1010754) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
PubChem CID1010754
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Nameethyl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C27H28N2O5S/c1-5-29(6-2)26(31)23-16(4)21(27(32)33-7-3)25(35-23)28-24(30)22-17-12-8-10-14-19(17)34-20-15-11-9-13-18(20)22/h8-15,22H,5-7H2,1-4H3,(H,28,30)
InChIKeyVWXTZRAGSPUDEM-UHFFFAOYSA-N
XLogP5.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (CID 1010754) is ethyl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(=O)N(CC)CC)c1C.
What is the InChIKey of ethyl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The InChIKey is VWXTZRAGSPUDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-5-29(6-2)26(31)23-16(4)21(27(32)33-7-3)25(35-23)28-24(30)22-17-12-8-10-14-19(17)34-20-15-11-9-13-18(20)22/h8-15,22H,5-7H2,1-4H3,(H,28,30).
What are the key properties of ethyl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
ethyl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1010754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).