3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C23H22FNO5S — CID 17378233

IUPAC3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C23H22FNO5S/c1-2-9-30-23(29)19-16(12-5-7-15(24)8-6-12)11-31-21(19)25-20(26)17-13-3-4-14(10-13)18(17)22(27)28/h3-8,11,13-14,17-18H,2,9-10H2,1H3,(H,25,26)(H,27,28)
InChIKeySYCWZYNGUUMWOW-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.58
Rot. Bonds7

About 3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 17378233) has the molecular formula C23H22FNO5S and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID17378233
Molecular FormulaC23H22FNO5S
Molecular Weight443.50 g/mol
Exact Mass443.12
IUPAC Name3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C23H22FNO5S/c1-2-9-30-23(29)19-16(12-5-7-15(24)8-6-12)11-31-21(19)25-20(26)17-13-3-4-14(10-13)18(17)22(27)28/h3-8,11,13-14,17-18H,2,9-10H2,1H3,(H,25,26)(H,27,28)
InChIKeySYCWZYNGUUMWOW-UHFFFAOYSA-N
XLogP4.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
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

(1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124713652
(1S,6R)-6-[[4-(4-methylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27526366
(1R,2S,3S,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579680
(1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579679
(1R,2R,3R,4R)-3-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124791118
(1S,2R,3R,4S)-3-[(3-propoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6350988
(1R,2S,3S,4S)-3-[[4-(3-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51706127
(1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51705997
ethyl 4-(4-fluorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 1072714
(1S,2S,3S,4S)-3-[[(6R)-6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23306728
(1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100699051
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 988888

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 17378233) is 3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SYCWZYNGUUMWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO5S/c1-2-9-30-23(29)19-16(12-5-7-15(24)8-6-12)11-31-21(19)25-20(26)17-13-3-4-14(10-13)18(17)22(27)28/h3-8,11,13-14,17-18H,2,9-10H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 17378233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).