ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate

C19H19NO3S2 — CID 71904417

IUPACethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)C1CC2C=CC1C2
InChIInChI=1S/C19H19NO3S2/c1-2-23-19(22)16-14(15-4-3-7-24-15)10-25-18(16)20-17(21)13-9-11-5-6-12(13)8-11/h3-7,10-13H,2,8-9H2,1H3,(H,20,21)
InChIKeyZPUGVDDWHALMBB-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.80
Rot. Bonds5

About ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 71904417) has the molecular formula C19H19NO3S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID71904417
Molecular FormulaC19H19NO3S2
Molecular Weight373.50 g/mol
Exact Mass373.08
IUPAC Nameethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)C1CC2C=CC1C2
InChIInChI=1S/C19H19NO3S2/c1-2-23-19(22)16-14(15-4-3-7-24-15)10-25-18(16)20-17(21)13-9-11-5-6-12(13)8-11/h3-7,10-13H,2,8-9H2,1H3,(H,20,21)
InChIKeyZPUGVDDWHALMBB-UHFFFAOYSA-N
XLogP4.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
ethyl 2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 112766967
ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3854899
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate
CID 60793972
ethyl 1-[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 5131629
ethyl 2-(1,3-thiazole-4-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 84560643
ethyl 2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate;oxalic acid
CID 45042461
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 8717649
ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 5032958
[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 55470446

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate (CID 71904417) is ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C1CC2C=CC1C2.
What is the InChIKey of ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is ZPUGVDDWHALMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S2/c1-2-23-19(22)16-14(15-4-3-7-24-15)10-25-18(16)20-17(21)13-9-11-5-6-12(13)8-11/h3-7,10-13H,2,8-9H2,1H3,(H,20,21).
What are the key properties of ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 71904417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).