ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate

C17H22N2O4S — CID 2931549

IUPACethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC3CCC2C3)sc(C(N)=O)c1C
InChIInChI=1S/C17H22N2O4S/c1-3-23-17(22)12-8(2)13(14(18)20)24-16(12)19-15(21)11-7-9-4-5-10(11)6-9/h9-11H,3-7H2,1-2H3,(H2,18,20)(H,19,21)
InChIKeyGZRWMWOYEHZVJR-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.71
Rot. Bonds5

About ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate

ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 2931549) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID2931549
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC3CCC2C3)sc(C(N)=O)c1C
InChIInChI=1S/C17H22N2O4S/c1-3-23-17(22)12-8(2)13(14(18)20)24-16(12)19-15(21)11-7-9-4-5-10(11)6-9/h9-11H,3-7H2,1-2H3,(H2,18,20)(H,19,21)
InChIKeyGZRWMWOYEHZVJR-UHFFFAOYSA-N
XLogP2.71
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6974791
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
2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 98289105
methyl 2-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 11895568
ethyl 5-carbamoyl-4-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 2932484
ethyl 5-carbamoyl-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 897989
ethyl 2-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 4051432
ethyl 2-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1028383
ethyl 5-carbamoyl-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17376108
1-adamantyl-[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7666378

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 2931549) is ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CC3CCC2C3)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is GZRWMWOYEHZVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-3-23-17(22)12-8(2)13(14(18)20)24-16(12)19-15(21)11-7-9-4-5-10(11)6-9/h9-11H,3-7H2,1-2H3,(H2,18,20)(H,19,21).
What are the key properties of ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate?
ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2931549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).