ethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate

C21H20N4O6S2 — CID 55671175

IUPACethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC
InChIInChI=1S/C21H20N4O6S2/c1-3-31-21(27)18-20(32-24-23-18)22-19(26)15-12-14(8-9-17(15)30-2)33(28,29)25-11-10-13-6-4-5-7-16(13)25/h4-9,12H,3,10-11H2,1-2H3,(H,22,26)
InChIKeyFOHGKXFBQNVHRD-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.73
Rot. Bonds7

About ethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate

ethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate (PubChem CID 55671175) has the molecular formula C21H20N4O6S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is ethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate
PubChem CID55671175
Molecular FormulaC21H20N4O6S2
Molecular Weight488.55 g/mol
Exact Mass488.08
IUPAC Nameethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC
InChIInChI=1S/C21H20N4O6S2/c1-3-31-21(27)18-20(32-24-23-18)22-19(26)15-12-14(8-9-17(15)30-2)33(28,29)25-11-10-13-6-4-5-7-16(13)25/h4-9,12H,3,10-11H2,1-2H3,(H,22,26)
InChIKeyFOHGKXFBQNVHRD-UHFFFAOYSA-N
XLogP2.73
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate (CID 55671175) is ethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC.
What is the InChIKey of ethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate?
The InChIKey is FOHGKXFBQNVHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S2/c1-3-31-21(27)18-20(32-24-23-18)22-19(26)15-12-14(8-9-17(15)30-2)33(28,29)25-11-10-13-6-4-5-7-16(13)25/h4-9,12H,3,10-11H2,1-2H3,(H,22,26).
What are the key properties of ethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate?
ethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate has a molecular weight of 488.55 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoyl]amino]thiadiazole-4-carboxylate is sourced from PubChem (CID 55671175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).