methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H21NO4S — CID 6391154

IUPACmethyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(=C/c2ccco2)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C23H21NO4S/c1-27-23(26)20-17-11-5-6-12-19(17)29-22(20)24-21(25)18(14-16-10-7-13-28-16)15-8-3-2-4-9-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,24,25)/b18-14+
InChIKeyRFSVQYRSDIGCOB-NBVRZTHBSA-N
MW407.49 g/mol
LogP5.19
Rot. Bonds5

About methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6391154) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID6391154
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Namemethyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(=C/c2ccco2)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C23H21NO4S/c1-27-23(26)20-17-11-5-6-12-19(17)29-22(20)24-21(25)18(14-16-10-7-13-28-16)15-8-3-2-4-9-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,24,25)/b18-14+
InChIKeyRFSVQYRSDIGCOB-NBVRZTHBSA-N
XLogP5.19
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[(E)-3-(2-chlorophenyl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126147925
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
[2-[[[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 4671805
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508312
methyl 2-[3-(furan-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18863042
methyl 2-(3-phenylpropylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19650127
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19648854
methyl 2-[[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135554191
methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19649796
methyl 2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 2930863
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[[(2-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726573

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6391154) is methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C(=C/c2ccco2)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is RFSVQYRSDIGCOB-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-27-23(26)20-17-11-5-6-12-19(17)29-22(20)24-21(25)18(14-16-10-7-13-28-16)15-8-3-2-4-9-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,24,25)/b18-14+.
What are the key properties of methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6391154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).