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

C25H22ClNO3S — CID 126147925

IUPACmethyl 2-[[(E)-3-(2-chlorophenyl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C25H22ClNO3S/c1-30-25(29)22-18-12-6-8-14-21(18)31-24(22)27-23(28)19(16-9-3-2-4-10-16)15-17-11-5-7-13-20(17)26/h2-5,7,9-11,13,15H,6,8,12,14H2,1H3,(H,27,28)/b19-15+
InChIKeyWEEODRARYXIYFR-XDJHFCHBSA-N
MW451.98 g/mol
LogP6.25
Rot. Bonds5

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

methyl 2-[[(E)-3-(2-chlorophenyl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126147925) has the molecular formula C25H22ClNO3S and a molecular weight of 451.98 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(2-chlorophenyl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(2-chlorophenyl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126147925
Molecular FormulaC25H22ClNO3S
Molecular Weight451.98 g/mol
Exact Mass451.10
IUPAC Namemethyl 2-[[(E)-3-(2-chlorophenyl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C25H22ClNO3S/c1-30-25(29)22-18-12-6-8-14-21(18)31-24(22)27-23(28)19(16-9-3-2-4-10-16)15-17-11-5-7-13-20(17)26/h2-5,7,9-11,13,15H,6,8,12,14H2,1H3,(H,27,28)/b19-15+
InChIKeyWEEODRARYXIYFR-XDJHFCHBSA-N
XLogP6.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-3-(2-chlorophenyl)-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-(furan-2-yl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6391154
ethyl 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4508704
methyl 2-[[2-[(2E)-2-[[2-(2-chlorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17387917
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
ethyl 2-[[2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 6878483
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19648854
methyl 2-(3-phenylpropylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19650127
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19649665
ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 93030345
ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 4157338
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(2-chlorophenyl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-(2-chlorophenyl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126147925) is methyl 2-[[(E)-3-(2-chlorophenyl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-(2-chlorophenyl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-(2-chlorophenyl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[(E)-3-(2-chlorophenyl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WEEODRARYXIYFR-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H22ClNO3S/c1-30-25(29)22-18-12-6-8-14-21(18)31-24(22)27-23(28)19(16-9-3-2-4-10-16)15-17-11-5-7-13-20(17)26/h2-5,7,9-11,13,15H,6,8,12,14H2,1H3,(H,27,28)/b19-15+.
What are the key properties of methyl 2-[[(E)-3-(2-chlorophenyl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[(E)-3-(2-chlorophenyl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 451.98 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(2-chlorophenyl)-2-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126147925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).