methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate

C25H24N2O6S — CID 22133070

IUPACmethyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate
SMILESCCCc1cc(C(=O)NCc2ccc3c(c2)OCO3)c(NC(=O)c2ccc(C(=O)OC)cc2)s1
InChIInChI=1S/C25H24N2O6S/c1-3-4-18-12-19(23(29)26-13-15-5-10-20-21(11-15)33-14-32-20)24(34-18)27-22(28)16-6-8-17(9-7-16)25(30)31-2/h5-12H,3-4,13-14H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyQBTMPLBPDOODJP-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.40
Rot. Bonds8

About methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate

methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate (PubChem CID 22133070) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate
PubChem CID22133070
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Namemethyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate
SMILESCCCc1cc(C(=O)NCc2ccc3c(c2)OCO3)c(NC(=O)c2ccc(C(=O)OC)cc2)s1
InChIInChI=1S/C25H24N2O6S/c1-3-4-18-12-19(23(29)26-13-15-5-10-20-21(11-15)33-14-32-20)24(34-18)27-22(28)16-6-8-17(9-7-16)25(30)31-2/h5-12H,3-4,13-14H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyQBTMPLBPDOODJP-UHFFFAOYSA-N
XLogP4.40
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 1298031
methyl 4-[[3-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-ethylthiophen-2-yl]carbamoyl]benzoate
CID 22133090
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylbenzoyl)amino]benzamide
CID 8873844
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 22133036
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide
CID 9035628
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide
CID 11711566
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate (CID 22133070) is methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate is CCCc1cc(C(=O)NCc2ccc3c(c2)OCO3)c(NC(=O)c2ccc(C(=O)OC)cc2)s1.
What is the InChIKey of methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate?
The InChIKey is QBTMPLBPDOODJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-3-4-18-12-19(23(29)26-13-15-5-10-20-21(11-15)33-14-32-20)24(34-18)27-22(28)16-6-8-17(9-7-16)25(30)31-2/h5-12H,3-4,13-14H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate?
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate has a molecular weight of 480.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 22133070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).