methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H23NO5S — CID 4219794

IUPACmethyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)C=Cc2ccccc2)sc2c1CCC(C)C2
InChIInChI=1S/C22H23NO5S/c1-14-8-10-16-17(12-14)29-21(20(16)22(26)27-2)23-18(24)13-28-19(25)11-9-15-6-4-3-5-7-15/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H,23,24)
InChIKeyFRLVAIHKSCZBMC-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.85
Rot. Bonds6

About methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4219794) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4219794
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Namemethyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)C=Cc2ccccc2)sc2c1CCC(C)C2
InChIInChI=1S/C22H23NO5S/c1-14-8-10-16-17(12-14)29-21(20(16)22(26)27-2)23-18(24)13-28-19(25)11-9-15-6-4-3-5-7-15/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H,23,24)
InChIKeyFRLVAIHKSCZBMC-UHFFFAOYSA-N
XLogP3.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 6-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6017224
ethyl 2-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6026368
[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 6218816
propan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3647375
[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649170
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861129
propan-2-yl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16540879
ethyl 2-[[2-[3-(5-bromofuran-2-yl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5217591
methyl 2-[[2-(2-formylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24647850
ethyl 2-[[2-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6018427
[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 16540444
methyl (6R)-2-[[2-(2-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1012030

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4219794) is methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)C=Cc2ccccc2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FRLVAIHKSCZBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-14-8-10-16-17(12-14)29-21(20(16)22(26)27-2)23-18(24)13-28-19(25)11-9-15-6-4-3-5-7-15/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H,23,24).
What are the key properties of methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4219794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).