ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate

C23H21NO3S — CID 46094939

IUPACethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2ccccc2)sc2c1Cc1ccccc1-2
InChIInChI=1S/C23H21NO3S/c1-2-27-23(26)20-18-14-16-10-6-7-11-17(16)21(18)28-22(20)24-19(25)13-12-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,24,25)
InChIKeyJBQCLNGUROKRNL-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.07
Rot. Bonds6

About ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate

ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate (PubChem CID 46094939) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate
PubChem CID46094939
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Nameethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2ccccc2)sc2c1Cc1ccccc1-2
InChIInChI=1S/C23H21NO3S/c1-2-27-23(26)20-18-14-16-10-6-7-11-17(16)21(18)28-22(20)24-19(25)13-12-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,24,25)
InChIKeyJBQCLNGUROKRNL-UHFFFAOYSA-N
XLogP5.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2-methoxyacetyl)amino]-4H-indeno[1,2-b]thiophene-3-carboxylate
CID 46094733
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23973069
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1123323
ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate
CID 7521366
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557
ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4923747
ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23914225
methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 91691049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate (CID 46094939) is ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCc2ccccc2)sc2c1Cc1ccccc1-2.
What is the InChIKey of ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate?
The InChIKey is JBQCLNGUROKRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-2-27-23(26)20-18-14-16-10-6-7-11-17(16)21(18)28-22(20)24-19(25)13-12-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,24,25).
What are the key properties of ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate?
ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate is sourced from PubChem (CID 46094939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).