diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C19H25NO5S — CID 6974791

IUPACdiethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)c(C(=O)OCC)c1C
InChIInChI=1S/C19H25NO5S/c1-4-24-18(22)14-10(3)15(19(23)25-5-2)26-17(14)20-16(21)13-9-11-6-7-12(13)8-11/h11-13H,4-9H2,1-3H3,(H,20,21)/t11-,12-,13+/m1/s1
InChIKeyZHMMLVNRGGBWAS-UPJWGTAASA-N
MW379.48 g/mol
LogP3.78
Rot. Bonds6

About diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 6974791) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID6974791
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Namediethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)c(C(=O)OCC)c1C
InChIInChI=1S/C19H25NO5S/c1-4-24-18(22)14-10(3)15(19(23)25-5-2)26-17(14)20-16(21)13-9-11-6-7-12(13)8-11/h11-13H,4-9H2,1-3H3,(H,20,21)/t11-,12-,13+/m1/s1
InChIKeyZHMMLVNRGGBWAS-UPJWGTAASA-N
XLogP3.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 2931549
ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 3481646
methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 11895576
ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98288024
methyl 2-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 11895568
2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 98289105
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 7302295
diethyl 5-[[2-[cyclopentyl(methyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16576373
diethyl 5-(cyclohexylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693670
propyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3665970
diethyl 5-[[2-[4-(2-adamantyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 17276194

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 6974791) is diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is ZHMMLVNRGGBWAS-UPJWGTAASA-N. The full InChI is InChI=1S/C19H25NO5S/c1-4-24-18(22)14-10(3)15(19(23)25-5-2)26-17(14)20-16(21)13-9-11-6-7-12(13)8-11/h11-13H,4-9H2,1-3H3,(H,20,21)/t11-,12-,13+/m1/s1.
What are the key properties of diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 379.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 6974791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).