(1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C25H26N2O3S — CID 51705795

About (1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 51705795) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
• PubChem CID: 51705795
• Molecular Formula: C25H26N2O3S
• Molecular Weight: 434.56 g/mol
• Exact Mass: 434.17
• IUPAC Name: (1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
• SMILES: Cc1sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2CC3)c(C#N)c1-c1ccc(C(C)C)cc1
• InChI: InChI=1S/C25H26N2O3S/c1-13(2)15-4-6-16(7-5-15)20-14(3)31-24(19(20)12-26)27-23(28)21-17-8-10-18(11-9-17)22(21)25(29)30/h4-8,10,13,17-18,21-22H,9,11H2,1-3H3,(H,27,28)(H,29,30)/t17-,18+,21+,22+/m1/s1
• InChIKey: USOLBVYBTREFQK-KSCDAYEDSA-N
• XLogP: 5.57
• TPSA: 90.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

The IUPAC name of (1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 51705795) is (1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

What is the SMILES notation for (1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

The canonical SMILES for (1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is Cc1sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2CC3)c(C#N)c1-c1ccc(C(C)C)cc1.

What is the InChIKey of (1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

The InChIKey is USOLBVYBTREFQK-KSCDAYEDSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-13(2)15-4-6-16(7-5-15)20-14(3)31-24(19(20)12-26)27-23(28)21-17-8-10-18(11-9-17)22(21)25(29)30/h4-8,10,13,17-18,21-22H,9,11H2,1-3H3,(H,27,28)(H,29,30)/t17-,18+,21+,22+/m1/s1.

What are the key properties of (1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

(1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 434.56 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 51705795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).