ethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate

C25H25NO6S — CID 71701806

IUPACethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc2c1-c1cc(OC)c(OC)cc1C2
InChIInChI=1S/C25H25NO6S/c1-5-32-25(28)23-22-17-13-19(31-4)18(30-3)11-15(17)12-20(22)33-24(23)26-21(27)10-14-6-8-16(29-2)9-7-14/h6-9,11,13H,5,10,12H2,1-4H3,(H,26,27)
InChIKeyDGHJADKEYDZIEC-UHFFFAOYSA-N
MW467.54 g/mol
LogP4.70
Rot. Bonds8

About ethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate

ethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate (PubChem CID 71701806) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is ethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate
PubChem CID71701806
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Nameethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc2c1-c1cc(OC)c(OC)cc1C2
InChIInChI=1S/C25H25NO6S/c1-5-32-25(28)23-22-17-13-19(31-4)18(30-3)11-15(17)12-20(22)33-24(23)26-21(27)10-14-6-8-16(29-2)9-7-14/h6-9,11,13H,5,10,12H2,1-4H3,(H,26,27)
InChIKeyDGHJADKEYDZIEC-UHFFFAOYSA-N
XLogP4.70
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(furan-2-carbonylamino)-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate
CID 71703384
ethyl 2-[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]-6,7-dimethoxy-4H-indeno[2,1-b]thiophene-1-carboxylate
CID 97264936
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
ethyl 6-ethyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 8718623
ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 108807811
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
diethyl 3-methyl-5-[(2-naphthalen-2-ylacetyl)amino]thiophene-2,4-dicarboxylate
CID 16849356
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8719684
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-ylacetyl)amino]thiophene-3-carboxylate
CID 16849358
ethyl 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126120035
ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19221778
ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2699071

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate?
The IUPAC name of ethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate (CID 71701806) is ethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate.
What is the SMILES notation for ethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate?
The canonical SMILES for ethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate is CCOC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc2c1-c1cc(OC)c(OC)cc1C2.
What is the InChIKey of ethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate?
The InChIKey is DGHJADKEYDZIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6S/c1-5-32-25(28)23-22-17-13-19(31-4)18(30-3)11-15(17)12-20(22)33-24(23)26-21(27)10-14-6-8-16(29-2)9-7-14/h6-9,11,13H,5,10,12H2,1-4H3,(H,26,27).
What are the key properties of ethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate?
ethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate has a molecular weight of 467.54 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dimethoxy-2-[[2-(4-methoxyphenyl)acetyl]amino]-4H-indeno[2,1-b]thiophene-1-carboxylate is sourced from PubChem (CID 71701806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).