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

C23H22N2O5S2 — CID 4147906

IUPACethyl 5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)s1
InChIInChI=1S/C23H22N2O5S2/c1-3-30-23(27)20-11-12-21(31-20)24-22(26)17-8-6-9-18(14-17)32(28,29)25-15(2)13-16-7-4-5-10-19(16)25/h4-12,14-15H,3,13H2,1-2H3,(H,24,26)
InChIKeyGPTXSDDCOYHOJY-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.32
Rot. Bonds6

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

ethyl 5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate (PubChem CID 4147906) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is ethyl 5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate
PubChem CID4147906
Molecular FormulaC23H22N2O5S2
Molecular Weight470.57 g/mol
Exact Mass470.10
IUPAC Nameethyl 5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)s1
InChIInChI=1S/C23H22N2O5S2/c1-3-30-23(27)20-11-12-21(31-20)24-22(26)17-8-6-9-18(14-17)32(28,29)25-15(2)13-16-7-4-5-10-19(16)25/h4-12,14-15H,3,13H2,1-2H3,(H,24,26)
InChIKeyGPTXSDDCOYHOJY-UHFFFAOYSA-N
XLogP4.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate (CID 4147906) is ethyl 5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate is CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)s1.
What is the InChIKey of ethyl 5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate?
The InChIKey is GPTXSDDCOYHOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c1-3-30-23(27)20-11-12-21(31-20)24-22(26)17-8-6-9-18(14-17)32(28,29)25-15(2)13-16-7-4-5-10-19(16)25/h4-12,14-15H,3,13H2,1-2H3,(H,24,26).
What are the key properties of ethyl 5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate?
ethyl 5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 4147906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).