6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid

C36H37N3O2S2 — CID 89302939

About 6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid

6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 89302939) has the molecular formula C36H37N3O2S2 and a molecular weight of 607.85 g/mol. Its IUPAC name is 6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 89302939
• Molecular Formula: C36H37N3O2S2
• Molecular Weight: 607.85 g/mol
• Exact Mass: 607.23
• IUPAC Name: 6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: C=C(Cn1c(-c2ccc3nc(-c4sc(C)nc4C)ccc3c2)c(C2=CCCCC2)c2sc(C(=O)O)cc21)C1CCCCC1
• InChI: InChI=1S/C36H37N3O2S2/c1-21(24-10-6-4-7-11-24)20-39-30-19-31(36(40)41)43-35(30)32(25-12-8-5-9-13-25)33(39)27-15-16-28-26(18-27)14-17-29(38-28)34-22(2)37-23(3)42-34/h12,14-19,24H,1,4-11,13,20H2,2-3H3,(H,40,41)
• InChIKey: TVUFFRNZSRTEPL-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.85
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The IUPAC name of 6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 89302939) is 6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

What is the SMILES notation for 6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The canonical SMILES for 6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is C=C(Cn1c(-c2ccc3nc(-c4sc(C)nc4C)ccc3c2)c(C2=CCCCC2)c2sc(C(=O)O)cc21)C1CCCCC1.

What is the InChIKey of 6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The InChIKey is TVUFFRNZSRTEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O2S2/c1-21(24-10-6-4-7-11-24)20-39-30-19-31(36(40)41)43-35(30)32(25-12-8-5-9-13-25)33(39)27-15-16-28-26(18-27)14-17-29(38-28)34-22(2)37-23(3)42-34/h12,14-19,24H,1,4-11,13,20H2,2-3H3,(H,40,41).

What are the key properties of 6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 607.85 g/mol, XLogP of 10.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 89302939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).