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

C21H25NO5S — CID 3649254

IUPAC3-[(3-ethoxycarbonyl-6-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)sc2c1CCC(C)C2
InChIInChI=1S/C21H25NO5S/c1-3-27-21(26)17-13-7-4-10(2)8-14(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)
InChIKeySZFXIWSPFITWIU-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.51
Rot. Bonds5

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

3-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3649254) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-6-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-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3649254
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name3-[(3-ethoxycarbonyl-6-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)sc2c1CCC(C)C2
InChIInChI=1S/C21H25NO5S/c1-3-27-21(26)17-13-7-4-10(2)8-14(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)
InChIKeySZFXIWSPFITWIU-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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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
2-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
CID 98682
2-[[3-Ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]carbamoyl]benzoic acid
CID 1353096
4-{[4-(4-Isopropylphenyl)-3-(methoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1002798
4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 2862686
2-[(3-Ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 2893903
6-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2932515
4-{[3-(isopropoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl]amino}-4-oxobutanoic acid
CID 4093727
6-({[4-(3,4-Dimethylphenyl)-3-(ethoxycarbonyl)thien-2-yl]amino}carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 4151814
6-({[3-(Ethoxycarbonyl)-4-(3-methylphenyl)-2-thienyl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
CID 4749176
2-({[3-(Methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)benzoic acid
CID 1011051

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-6-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-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3649254) is 3-[(3-ethoxycarbonyl-6-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-6-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-6-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)sc2c1CCC(C)C2.
What is the InChIKey of 3-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SZFXIWSPFITWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-3-27-21(26)17-13-7-4-10(2)8-14(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-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(3-ethoxycarbonyl-6-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-6-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 3649254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).