6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane

C40H48N2O2S — CID 143611876

About 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane

6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane (PubChem CID 143611876) has the molecular formula C40H48N2O2S and a molecular weight of 620.90 g/mol. Its IUPAC name is 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane.

Molecular Properties

• Compound Name: 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane
• PubChem CID: 143611876
• Molecular Formula: C40H48N2O2S
• Molecular Weight: 620.90 g/mol
• Exact Mass: 620.34
• IUPAC Name: 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane
• SMILES: C=C(C)Cn1c(-c2ccc3nc(-c4cccc(C)c4)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21.CCCCCCC
• InChI: InChI=1S/C33H32N2O2S.C7H16/c1-20(2)19-35-28-18-29(33(36)37)38-32(28)30(22-9-5-4-6-10-22)31(35)25-13-15-27-24(17-25)12-14-26(34-27)23-11-7-8-21(3)16-23;1-3-5-7-6-4-2/h7-8,11-18,22H,1,4-6,9-10,19H2,2-3H3,(H,36,37);3-7H2,1-2H3
• InChIKey: GKBZGKHSGRZUNF-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.90
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane?

The IUPAC name of 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane (CID 143611876) is 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane.

What is the SMILES notation for 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane?

The canonical SMILES for 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane is C=C(C)Cn1c(-c2ccc3nc(-c4cccc(C)c4)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21.CCCCCCC.

What is the InChIKey of 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane?

The InChIKey is GKBZGKHSGRZUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O2S.C7H16/c1-20(2)19-35-28-18-29(33(36)37)38-32(28)30(22-9-5-4-6-10-22)31(35)25-13-15-27-24(17-25)12-14-26(34-27)23-11-7-8-21(3)16-23;1-3-5-7-6-4-2/h7-8,11-18,22H,1,4-6,9-10,19H2,2-3H3,(H,36,37);3-7H2,1-2H3.

What are the key properties of 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane?

6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane has a molecular weight of 620.90 g/mol, XLogP of 12.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane is sourced from PubChem (CID 143611876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).