6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

C20H21NO2S — CID 11163587

IUPAC6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C20H21NO2S/c1-21-15-12-16(20(22)23)24-19(15)17(13-8-4-2-5-9-13)18(21)14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,22,23)
InChIKeyBNIGSPMLDODEAJ-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.65
Rot. Bonds3

About 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11163587) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11163587
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C20H21NO2S/c1-21-15-12-16(20(22)23)24-19(15)17(13-8-4-2-5-9-13)18(21)14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,22,23)
InChIKeyBNIGSPMLDODEAJ-UHFFFAOYSA-N
XLogP5.65
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 11163587) is 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is Cn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)cc21.
What is the InChIKey of 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is BNIGSPMLDODEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-21-15-12-16(20(22)23)24-19(15)17(13-8-4-2-5-9-13)18(21)14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,22,23).
What are the key properties of 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 339.46 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11163587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).