6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid

C₂₇H₂₅F₃N₂O₄S — CID 11489445

About 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid

6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 11489445) has the molecular formula C₂₇H₂₅F₃N₂O₄S and a molecular weight of 530.57 g/mol. Its IUPAC name is 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 11489445
• Molecular Formula: C₂₇H₂₅F₃N₂O₄S
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.15
• IUPAC Name: 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccccc1)n2Cc1cccnc1
• InChI: InChI=1S/C25H24N2O2S.C2HF3O2/c28-25(29)21-14-20-24(30-21)22(18-9-3-1-4-10-18)23(19-11-5-2-6-12-19)27(20)16-17-8-7-13-26-15-17;3-2(4,5)1(6)7/h2,5-8,11-15,18H,1,3-4,9-10,16H2,(H,28,29);(H,6,7)
• InChIKey: WPJMYSSUWNPXRV-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 92.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 11489445) is 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccccc1)n2Cc1cccnc1.

What is the InChIKey of 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is WPJMYSSUWNPXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S.C2HF3O2/c28-25(29)21-14-20-24(30-21)22(18-9-3-1-4-10-18)23(19-11-5-2-6-12-19)27(20)16-17-8-7-13-26-15-17;3-2(4,5)1(6)7/h2,5-8,11-15,18H,1,3-4,9-10,16H2,(H,28,29);(H,6,7).

What are the key properties of 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid?

6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 530.57 g/mol, XLogP of 7.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11489445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11489445 — identifiers, structure, computed properties (public domain)

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