methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate

C23H26N2O6S — CID 22133036

IUPACmethyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)Nc2sc(C)cc2C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H26N2O6S/c1-13-9-17(21(27)24-11-14-3-8-18-19(10-14)31-12-30-18)22(32-13)25-20(26)15-4-6-16(7-5-15)23(28)29-2/h3,8-10,15-16H,4-7,11-12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyUILUVGPXSJJAHC-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.63
Rot. Bonds6

About methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate

methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 22133036) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID22133036
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Namemethyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)Nc2sc(C)cc2C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H26N2O6S/c1-13-9-17(21(27)24-11-14-3-8-18-19(10-14)31-12-30-18)22(32-13)25-20(26)15-4-6-16(7-5-15)23(28)29-2/h3,8-10,15-16H,4-7,11-12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyUILUVGPXSJJAHC-UHFFFAOYSA-N
XLogP3.63
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

2-(cyclohexanecarbonylamino)-5-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]thiophene-3-carboxamide
CID 70088479
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide
CID 11711566
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide
CID 70086267
carbonic acid;2-(cyclohexanecarbonylamino)-N-[(4-fluorophenyl)methyl]-5-methylthiophene-3-carboxamide
CID 70089760
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate
CID 22133070
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 1298031
2-(cyclohexanecarbonylamino)-N-[(3,4-dimethoxyphenyl)methyl]-5-ethylthiophene-3-carboxamide
CID 70219372
4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 19701915
N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 2529350
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
(1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299597
N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide
CID 53145983

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate (CID 22133036) is methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)Nc2sc(C)cc2C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is UILUVGPXSJJAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-13-9-17(21(27)24-11-14-3-8-18-19(10-14)31-12-30-18)22(32-13)25-20(26)15-4-6-16(7-5-15)23(28)29-2/h3,8-10,15-16H,4-7,11-12H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate?
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 3.63, 6 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-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 22133036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).