ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate

C16H19NO3S — CID 60793972

IUPACethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)C1CC2C=CC1C2
InChIInChI=1S/C16H19NO3S/c1-3-20-16(19)13-6-9(2)21-15(13)17-14(18)12-8-10-4-5-11(12)7-10/h4-6,10-12H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyUSLIWHBDEWCIHX-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.38
Rot. Bonds4

About ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate

ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate (PubChem CID 60793972) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate
PubChem CID60793972
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Nameethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)C1CC2C=CC1C2
InChIInChI=1S/C16H19NO3S/c1-3-20-16(19)13-6-9(2)21-15(13)17-14(18)12-8-10-4-5-11(12)7-10/h4-6,10-12H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyUSLIWHBDEWCIHX-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11902689
(1R,2S,3R,4S)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11902686
(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98294330
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4748087
ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 71904417
ethyl 2-[(2-aminoacetyl)amino]-5-methylthiophene-3-carboxylate
CID 63619076
ethyl 2-[(1-aminocyclopropanecarbonyl)amino]-5-methylthiophene-3-carboxylate
CID 65457704
ethyl 2-[(2-amino-2-methylpropanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63618036
ethyl N-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)carbamate
CID 69413052
ethyl 5-methyl-2-(pyrrolidine-1-carbonylamino)thiophene-3-carboxylate
CID 79161946
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
ethyl 5-methyl-2-(propylcarbamoylamino)thiophene-3-carboxylate
CID 63616856

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate (CID 60793972) is ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NC(=O)C1CC2C=CC1C2.
What is the InChIKey of ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate?
The InChIKey is USLIWHBDEWCIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-3-20-16(19)13-6-9(2)21-15(13)17-14(18)12-8-10-4-5-11(12)7-10/h4-6,10-12H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate?
ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 3.38, 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]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 60793972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).