ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate

C24H24N2O5S2 — CID 3265545

IUPACethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)cc1C
InChIInChI=1S/C24H24N2O5S2/c1-4-31-24(28)22-15(2)12-21(32-22)25-23(27)18-9-7-10-19(14-18)33(29,30)26-16(3)13-17-8-5-6-11-20(17)26/h5-12,14,16H,4,13H2,1-3H3,(H,25,27)
InChIKeyKYISHAXHLXBQGA-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.63
Rot. Bonds6

About ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate (PubChem CID 3265545) has the molecular formula C24H24N2O5S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate
PubChem CID3265545
Molecular FormulaC24H24N2O5S2
Molecular Weight484.60 g/mol
Exact Mass484.11
IUPAC Nameethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)cc1C
InChIInChI=1S/C24H24N2O5S2/c1-4-31-24(28)22-15(2)12-21(32-22)25-23(27)18-9-7-10-19(14-18)33(29,30)26-16(3)13-17-8-5-6-11-20(17)26/h5-12,14,16H,4,13H2,1-3H3,(H,25,27)
InChIKeyKYISHAXHLXBQGA-UHFFFAOYSA-N
XLogP4.63
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate (CID 3265545) is ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate?
The InChIKey is KYISHAXHLXBQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S2/c1-4-31-24(28)22-15(2)12-21(32-22)25-23(27)18-9-7-10-19(14-18)33(29,30)26-16(3)13-17-8-5-6-11-20(17)26/h5-12,14,16H,4,13H2,1-3H3,(H,25,27).
What are the key properties of ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3265545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).