6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

C25H25N2O3S+ — CID 159029330

IUPAC6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccccc1)n2Cc1cc[n+](O)cc1
InChIInChI=1S/C25H24N2O3S/c28-25(29)21-15-20-24(31-21)22(18-7-3-1-4-8-18)23(19-9-5-2-6-10-19)27(20)16-17-11-13-26(30)14-12-17/h2,5-6,9-15,18H,1,3-4,7-8,16H2,(H-,28,29,30)/p+1
InChIKeyJURHCHOLSVSGAA-UHFFFAOYSA-O
MW433.55 g/mol
LogP5.69
Rot. Bonds5

About 6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 159029330) has the molecular formula C25H25N2O3S+ and a molecular weight of 433.55 g/mol. Its IUPAC name is 6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID159029330
Molecular FormulaC25H25N2O3S+
Molecular Weight433.55 g/mol
Exact Mass433.16
IUPAC Name6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccccc1)n2Cc1cc[n+](O)cc1
InChIInChI=1S/C25H24N2O3S/c28-25(29)21-15-20-24(31-21)22(18-7-3-1-4-8-18)23(19-9-5-2-6-10-19)27(20)16-17-11-13-26(30)14-12-17/h2,5-6,9-15,18H,1,3-4,7-8,16H2,(H-,28,29,30)/p+1
InChIKeyJURHCHOLSVSGAA-UHFFFAOYSA-O
XLogP5.69
TPSA66.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 159029330) is 6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is O=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccccc1)n2Cc1cc[n+](O)cc1.
What is the InChIKey of 6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is JURHCHOLSVSGAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24N2O3S/c28-25(29)21-15-20-24(31-21)22(18-7-3-1-4-8-18)23(19-9-5-2-6-10-19)27(20)16-17-11-13-26(30)14-12-17/h2,5-6,9-15,18H,1,3-4,7-8,16H2,(H-,28,29,30)/p+1.
What are the key properties of 6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 433.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 159029330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).