methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate

C28H25N3O5S2 — CID 46305285

IUPACmethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)OCCO3)csc1NC(=O)C(C)Sc1cc(-c2ccccc2)nc(C)n1
InChIInChI=1S/C28H25N3O5S2/c1-16(38-24-14-21(29-17(2)30-24)18-7-5-4-6-8-18)26(32)31-27-25(28(33)34-3)20(15-37-27)19-9-10-22-23(13-19)36-12-11-35-22/h4-10,13-16H,11-12H2,1-3H3,(H,31,32)
InChIKeyULPJYWGIXWATPO-UHFFFAOYSA-N
MW547.66 g/mol
LogP5.86
Rot. Bonds7

About methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate

methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate (PubChem CID 46305285) has the molecular formula C28H25N3O5S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate
PubChem CID46305285
Molecular FormulaC28H25N3O5S2
Molecular Weight547.66 g/mol
Exact Mass547.12
IUPAC Namemethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc3c(c2)OCCO3)csc1NC(=O)C(C)Sc1cc(-c2ccccc2)nc(C)n1
InChIInChI=1S/C28H25N3O5S2/c1-16(38-24-14-21(29-17(2)30-24)18-7-5-4-6-8-18)26(32)31-27-25(28(33)34-3)20(15-37-27)19-9-10-22-23(13-19)36-12-11-35-22/h4-10,13-16H,11-12H2,1-3H3,(H,31,32)
InChIKeyULPJYWGIXWATPO-UHFFFAOYSA-N
XLogP5.86
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.86
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-([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-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 46305082
methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46305104
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
4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide
CID 46305013
2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46305278
N-(4-fluorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 16876874
methyl 4,5-dimethyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305288
ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate
CID 46305318
N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305295

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate (CID 46305285) is methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc3c(c2)OCCO3)csc1NC(=O)C(C)Sc1cc(-c2ccccc2)nc(C)n1.
What is the InChIKey of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate?
The InChIKey is ULPJYWGIXWATPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S2/c1-16(38-24-14-21(29-17(2)30-24)18-7-5-4-6-8-18)26(32)31-27-25(28(33)34-3)20(15-37-27)19-9-10-22-23(13-19)36-12-11-35-22/h4-10,13-16H,11-12H2,1-3H3,(H,31,32).
What are the key properties of methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate?
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate has a molecular weight of 547.66 g/mol, XLogP of 5.86, 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-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 46305285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).