3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H25NO5S — CID 2894149

IUPAC3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CC(C)CC2
InChIInChI=1S/C21H25NO5S/c1-3-27-21(26)17-13-8-10(2)4-7-14(13)28-19(17)22-18(23)15-11-5-6-12(9-11)16(15)20(24)25/h5-6,10-12,15-16H,3-4,7-9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDRIVUZOCVWJTKJ-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.51
Rot. Bonds5

About 3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2894149) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2894149
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CC(C)CC2
InChIInChI=1S/C21H25NO5S/c1-3-27-21(26)17-13-8-10(2)4-7-14(13)28-19(17)22-18(23)15-11-5-6-12(9-11)16(15)20(24)25/h5-6,10-12,15-16H,3-4,7-9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDRIVUZOCVWJTKJ-UHFFFAOYSA-N
XLogP3.51
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2894149) is 3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CC(C)CC2.
What is the InChIKey of 3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DRIVUZOCVWJTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-3-27-21(26)17-13-8-10(2)4-7-14(13)28-19(17)22-18(23)15-11-5-6-12(9-11)16(15)20(24)25/h5-6,10-12,15-16H,3-4,7-9H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2894149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).