methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate

C27H24N2O5S2 — CID 46301750

IUPACmethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate
SMILESCCC(Sc1ccc2ccccc2n1)C(=O)Nc1scc(-c2ccc3c(c2)OCCO3)c1C(=O)OC
InChIInChI=1S/C27H24N2O5S2/c1-3-22(36-23-11-9-16-6-4-5-7-19(16)28-23)25(30)29-26-24(27(31)32-2)18(15-35-26)17-8-10-20-21(14-17)34-13-12-33-20/h4-11,14-15,22H,3,12-13H2,1-2H3,(H,29,30)
InChIKeyJLWWEPJTQRVGQX-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.03
Rot. Bonds7

About methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate

methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate (PubChem CID 46301750) has the molecular formula C27H24N2O5S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate
PubChem CID46301750
Molecular FormulaC27H24N2O5S2
Molecular Weight520.63 g/mol
Exact Mass520.11
IUPAC Namemethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate
SMILESCCC(Sc1ccc2ccccc2n1)C(=O)Nc1scc(-c2ccc3c(c2)OCCO3)c1C(=O)OC
InChIInChI=1S/C27H24N2O5S2/c1-3-22(36-23-11-9-16-6-4-5-7-19(16)28-23)25(30)29-26-24(27(31)32-2)18(15-35-26)17-8-10-20-21(14-17)34-13-12-33-20/h4-11,14-15,22H,3,12-13H2,1-2H3,(H,29,30)
InChIKeyJLWWEPJTQRVGQX-UHFFFAOYSA-N
XLogP6.03
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 46305285
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
CID 46303753
methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18894609
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate
CID 46303097
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanoylamino]thiophene-3-carboxylate
CID 46301587
ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305026
methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19052887
(2R)-N-(2-fluorophenyl)-2-quinolin-2-ylsulfanylbutanamide
CID 27260653
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 40734697
methyl 4-(4-chlorophenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 4284490
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylacetamide
CID 1278676
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19322427

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate (CID 46301750) is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate is CCC(Sc1ccc2ccccc2n1)C(=O)Nc1scc(-c2ccc3c(c2)OCCO3)c1C(=O)OC.
What is the InChIKey of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate?
The InChIKey is JLWWEPJTQRVGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S2/c1-3-22(36-23-11-9-16-6-4-5-7-19(16)28-23)25(30)29-26-24(27(31)32-2)18(15-35-26)17-8-10-20-21(14-17)34-13-12-33-20/h4-11,14-15,22H,3,12-13H2,1-2H3,(H,29,30).
What are the key properties of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate?
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 46301750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).