ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate

C17H23NO3S — CID 3481646

IUPACethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC3CCC2C3)sc(C)c1C
InChIInChI=1S/C17H23NO3S/c1-4-21-17(20)14-9(2)10(3)22-16(14)18-15(19)13-8-11-5-6-12(13)7-11/h11-13H,4-8H2,1-3H3,(H,18,19)
InChIKeyKVXCVEZZNMQOBZ-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.92
Rot. Bonds4

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

ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3481646) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID3481646
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Nameethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC3CCC2C3)sc(C)c1C
InChIInChI=1S/C17H23NO3S/c1-4-21-17(20)14-9(2)10(3)22-16(14)18-15(19)13-8-11-5-6-12(13)7-11/h11-13H,4-8H2,1-3H3,(H,18,19)
InChIKeyKVXCVEZZNMQOBZ-UHFFFAOYSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 2931549
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
cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7302818
methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 11895576
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957
(1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 40558772
ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 7302295
ethyl 4,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylate
CID 903505
ethyl 2-[(2,2-dimethylcyclopropanecarbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 107002319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate (CID 3481646) is ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CC3CCC2C3)sc(C)c1C.
What is the InChIKey of ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is KVXCVEZZNMQOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-4-21-17(20)14-9(2)10(3)22-16(14)18-15(19)13-8-11-5-6-12(13)7-11/h11-13H,4-8H2,1-3H3,(H,18,19).
What are the key properties of ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3481646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).