(1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H15NO3S — CID 90150394

IUPAC(1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@@H]1C2)c1cccs1
InChIInChI=1S/C14H15NO3S/c1-15(10-3-2-6-19-10)13(16)11-8-4-5-9(7-8)12(11)14(17)18/h2-6,8-9,11-12H,7H2,1H3,(H,17,18)/t8-,9-,11+,12-/m1/s1
InChIKeyUOJHOVMLBJJENU-PKZYVASSSA-N
MW277.34 g/mol
LogP2.23
Rot. Bonds3

About (1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 90150394) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID90150394
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name(1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@@H]1C2)c1cccs1
InChIInChI=1S/C14H15NO3S/c1-15(10-3-2-6-19-10)13(16)11-8-4-5-9(7-8)12(11)14(17)18/h2-6,8-9,11-12H,7H2,1H3,(H,17,18)/t8-,9-,11+,12-/m1/s1
InChIKeyUOJHOVMLBJJENU-PKZYVASSSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 90150394) is (1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN(C(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@@H]1C2)c1cccs1.
What is the InChIKey of (1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UOJHOVMLBJJENU-PKZYVASSSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-15(10-3-2-6-19-10)13(16)11-8-4-5-9(7-8)12(11)14(17)18/h2-6,8-9,11-12H,7H2,1H3,(H,17,18)/t8-,9-,11+,12-/m1/s1.
What are the key properties of (1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 90150394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).