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

C24H23NO4S — CID 1008955

IUPACethyl 4-ethyl-5-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C)c1CC
InChIInChI=1S/C24H23NO4S/c1-4-15-14(3)30-23(21(15)24(27)28-5-2)25-22(26)20-16-10-6-8-12-18(16)29-19-13-9-7-11-17(19)20/h6-13,20H,4-5H2,1-3H3,(H,25,26)
InChIKeyTWHZSYKTDWNIKF-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.67
Rot. Bonds5

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

ethyl 4-ethyl-5-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (PubChem CID 1008955) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is ethyl 4-ethyl-5-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-5-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
PubChem CID1008955
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Nameethyl 4-ethyl-5-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C)c1CC
InChIInChI=1S/C24H23NO4S/c1-4-15-14(3)30-23(21(15)24(27)28-5-2)25-22(26)20-16-10-6-8-12-18(16)29-19-13-9-7-11-17(19)20/h6-13,20H,4-5H2,1-3H3,(H,25,26)
InChIKeyTWHZSYKTDWNIKF-UHFFFAOYSA-N
XLogP5.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-5-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (CID 1008955) is ethyl 4-ethyl-5-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-5-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-5-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C)c1CC.
What is the InChIKey of ethyl 4-ethyl-5-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The InChIKey is TWHZSYKTDWNIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-4-15-14(3)30-23(21(15)24(27)28-5-2)25-22(26)20-16-10-6-8-12-18(16)29-19-13-9-7-11-17(19)20/h6-13,20H,4-5H2,1-3H3,(H,25,26).
What are the key properties of ethyl 4-ethyl-5-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
ethyl 4-ethyl-5-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-5-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1008955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).