4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid

C23H26N2O3S — CID 11177350

IUPAC4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2cc(C(=O)O)sc21
InChIInChI=1S/C23H26N2O3S/c1-24(2)19(26)14-25-21(16-11-7-4-8-12-16)20(15-9-5-3-6-10-15)17-13-18(23(27)28)29-22(17)25/h4,7-8,11-13,15H,3,5-6,9-10,14H2,1-2H3,(H,27,28)
InChIKeyOFQMOHBSPCNHAT-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.20
Rot. Bonds5

About 4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid

4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid (PubChem CID 11177350) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid
PubChem CID11177350
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2cc(C(=O)O)sc21
InChIInChI=1S/C23H26N2O3S/c1-24(2)19(26)14-25-21(16-11-7-4-8-12-16)20(15-9-5-3-6-10-15)17-13-18(23(27)28)29-22(17)25/h4,7-8,11-13,15H,3,5-6,9-10,14H2,1-2H3,(H,27,28)
InChIKeyOFQMOHBSPCNHAT-UHFFFAOYSA-N
XLogP5.20
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid (CID 11177350) is 4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid is CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2cc(C(=O)O)sc21.
What is the InChIKey of 4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid?
The InChIKey is OFQMOHBSPCNHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-24(2)19(26)14-25-21(16-11-7-4-8-12-16)20(15-9-5-3-6-10-15)17-13-18(23(27)28)29-22(17)25/h4,7-8,11-13,15H,3,5-6,9-10,14H2,1-2H3,(H,27,28).
What are the key properties of 4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid?
4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid has a molecular weight of 410.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-6-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[2,3-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11177350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).