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

C24H26FNO5S — CID 3647375

IUPACpropan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(NC(=O)COC(=O)C=Cc3ccc(F)cc3)c2C(=O)OC(C)C)C1
InChIInChI=1S/C24H26FNO5S/c1-14(2)31-24(29)22-18-10-4-15(3)12-19(18)32-23(22)26-20(27)13-30-21(28)11-7-16-5-8-17(25)9-6-16/h5-9,11,14-15H,4,10,12-13H2,1-3H3,(H,26,27)
InChIKeyNUIKQURSRLTPGV-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.77
Rot. Bonds7

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

propan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3647375) has the molecular formula C24H26FNO5S and a molecular weight of 459.54 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3647375
Molecular FormulaC24H26FNO5S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Namepropan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(NC(=O)COC(=O)C=Cc3ccc(F)cc3)c2C(=O)OC(C)C)C1
InChIInChI=1S/C24H26FNO5S/c1-14(2)31-24(29)22-18-10-4-15(3)12-19(18)32-23(22)26-20(27)13-30-21(28)11-7-16-5-8-17(25)9-6-16/h5-9,11,14-15H,4,10,12-13H2,1-3H3,(H,26,27)
InChIKeyNUIKQURSRLTPGV-UHFFFAOYSA-N
XLogP4.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
methyl 6-methyl-2-[[2-(3-phenylprop-2-enoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4219794
[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
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
propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1358345
propyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3264575
propan-2-yl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4310550
propan-2-yl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6068784
propan-2-yl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16540879
propan-2-yl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6103664
propan-2-yl 6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3439989
propan-2-yl (6R)-6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021521

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of 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) is propan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCc2c(sc(NC(=O)COC(=O)C=Cc3ccc(F)cc3)c2C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NUIKQURSRLTPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO5S/c1-14(2)31-24(29)22-18-10-4-15(3)12-19(18)32-23(22)26-20(27)13-30-21(28)11-7-16-5-8-17(25)9-6-16/h5-9,11,14-15H,4,10,12-13H2,1-3H3,(H,26,27).
What are the key properties of propan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3647375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).