[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C21H22N2O5S — CID 6218816

IUPAC[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC1CCc2c(sc(NC(=O)COC(=O)/C=C/c3ccc(O)cc3)c2C(N)=O)C1
InChIInChI=1S/C21H22N2O5S/c1-12-2-8-15-16(10-12)29-21(19(15)20(22)27)23-17(25)11-28-18(26)9-5-13-3-6-14(24)7-4-13/h3-7,9,12,24H,2,8,10-11H2,1H3,(H2,22,27)(H,23,25)/b9-5+
InChIKeyYRYFOPLTKPUPBT-WEVVVXLNSA-N
MW414.48 g/mol
LogP2.87
Rot. Bonds6

About [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 6218816) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID6218816
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC1CCc2c(sc(NC(=O)COC(=O)/C=C/c3ccc(O)cc3)c2C(N)=O)C1
InChIInChI=1S/C21H22N2O5S/c1-12-2-8-15-16(10-12)29-21(19(15)20(22)27)23-17(25)11-28-18(26)9-5-13-3-6-14(24)7-4-13/h3-7,9,12,24H,2,8,10-11H2,1H3,(H2,22,27)(H,23,25)/b9-5+
InChIKeyYRYFOPLTKPUPBT-WEVVVXLNSA-N
XLogP2.87
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776997
[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
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
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
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-[[(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
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 40613498
2-[(4-hydroxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4115298
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 41358772
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-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8967433

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [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) is [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC1CCc2c(sc(NC(=O)COC(=O)/C=C/c3ccc(O)cc3)c2C(N)=O)C1.
What is the InChIKey of [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is YRYFOPLTKPUPBT-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-12-2-8-15-16(10-12)29-21(19(15)20(22)27)23-17(25)11-28-18(26)9-5-13-3-6-14(24)7-4-13/h3-7,9,12,24H,2,8,10-11H2,1H3,(H2,22,27)(H,23,25)/b9-5+.
What are the key properties of [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 414.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 6218816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).