methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate

C33H27NO8S — CID 46303097

IUPACmethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)OCCO3)csc1NC(=O)C(C)Oc1c(-c2ccc(C)cc2)oc2ccccc2c1=O
InChIInChI=1S/C33H27NO8S/c1-18-8-10-20(11-9-18)29-30(28(35)22-6-4-5-7-24(22)42-29)41-19(2)31(36)34-32-27(33(37)38-3)23(17-43-32)21-12-13-25-26(16-21)40-15-14-39-25/h4-13,16-17,19H,14-15H2,1-3H3,(H,34,36)
InChIKeyJFZMSSJQOJGJHM-UHFFFAOYSA-N
MW597.65 g/mol
LogP6.46
Rot. Bonds7

About methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate

methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate (PubChem CID 46303097) has the molecular formula C33H27NO8S and a molecular weight of 597.65 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate
PubChem CID46303097
Molecular FormulaC33H27NO8S
Molecular Weight597.65 g/mol
Exact Mass597.15
IUPAC Namemethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)OCCO3)csc1NC(=O)C(C)Oc1c(-c2ccc(C)cc2)oc2ccccc2c1=O
InChIInChI=1S/C33H27NO8S/c1-18-8-10-20(11-9-18)29-30(28(35)22-6-4-5-7-24(22)42-29)41-19(2)31(36)34-32-27(33(37)38-3)23(17-43-32)21-12-13-25-26(16-21)40-15-14-39-25/h4-13,16-17,19H,14-15H2,1-3H3,(H,34,36)
InChIKeyJFZMSSJQOJGJHM-UHFFFAOYSA-N
XLogP6.46
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.65
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
methyl 2-[2-(4-oxo-2-phenylchromen-3-yl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46303022
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 46305285
N-cyclohexyl-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanamide
CID 46303054
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 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-quinolin-2-ylsulfanylbutanoylamino)thiophene-3-carboxylate
CID 46301750
2-(4-methylphenyl)-3-(1-morpholin-4-yl-1-oxopropan-2-yl)oxychromen-4-one
CID 46303053
methyl 2-[2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46303238
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide
CID 46303344
ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3253574
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxypropanamide
CID 46303338
2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-cyclohexylpropanamide
CID 46303284

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate?
The IUPAC name of 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) is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)OCCO3)csc1NC(=O)C(C)Oc1c(-c2ccc(C)cc2)oc2ccccc2c1=O.
What is the InChIKey of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate?
The InChIKey is JFZMSSJQOJGJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO8S/c1-18-8-10-20(11-9-18)29-30(28(35)22-6-4-5-7-24(22)42-29)41-19(2)31(36)34-32-27(33(37)38-3)23(17-43-32)21-12-13-25-26(16-21)40-15-14-39-25/h4-13,16-17,19H,14-15H2,1-3H3,(H,34,36).
What are the key properties of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate?
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate has a molecular weight of 597.65 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 46303097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).