methyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H18N2O3S — CID 121034883

IUPACmethyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)/C=C/c3ccsc3)cc2C1
InChIInChI=1S/C18H18N2O3S/c1-23-18(22)20-8-6-14-3-4-16(10-15(14)11-20)19-17(21)5-2-13-7-9-24-12-13/h2-5,7,9-10,12H,6,8,11H2,1H3,(H,19,21)/b5-2+
InChIKeyOJZLHIRMLQTPLG-GORDUTHDSA-N
MW342.42 g/mol
LogP3.52
Rot. Bonds3

About methyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121034883) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121034883
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)/C=C/c3ccsc3)cc2C1
InChIInChI=1S/C18H18N2O3S/c1-23-18(22)20-8-6-14-3-4-16(10-15(14)11-20)19-17(21)5-2-13-7-9-24-12-13/h2-5,7,9-10,12H,6,8,11H2,1H3,(H,19,21)/b5-2+
InChIKeyOJZLHIRMLQTPLG-GORDUTHDSA-N
XLogP3.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034747
methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034895
methyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20871848
methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034779
methyl 7-[[2-(4-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034796
methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798
(E)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide
CID 60582072
methyl 7-[[2-(3-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034795
5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid
CID 138520821
(E)-N-(4-chlorophenyl)-3-thiophen-3-ylprop-2-enamide
CID 30268790
methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779286
methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034921

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121034883) is methyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(NC(=O)/C=C/c3ccsc3)cc2C1.
What is the InChIKey of methyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OJZLHIRMLQTPLG-GORDUTHDSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-23-18(22)20-8-6-14-3-4-16(10-15(14)11-20)19-17(21)5-2-13-7-9-24-12-13/h2-5,7,9-10,12H,6,8,11H2,1H3,(H,19,21)/b5-2+.
What are the key properties of methyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121034883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).