6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid

C22H26N2O2S — CID 11199926

IUPAC6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN(C)Cc1c(C(=O)O)sc2c(C3CCCCC3)c(-c3ccccc3)[nH]c12
InChIInChI=1S/C22H26N2O2S/c1-24(2)13-16-19-21(27-20(16)22(25)26)17(14-9-5-3-6-10-14)18(23-19)15-11-7-4-8-12-15/h4,7-8,11-12,14,23H,3,5-6,9-10,13H2,1-2H3,(H,25,26)
InChIKeyPOUAVDPFIPNUCW-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.70
Rot. Bonds5

About 6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11199926) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11199926
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN(C)Cc1c(C(=O)O)sc2c(C3CCCCC3)c(-c3ccccc3)[nH]c12
InChIInChI=1S/C22H26N2O2S/c1-24(2)13-16-19-21(27-20(16)22(25)26)17(14-9-5-3-6-10-14)18(23-19)15-11-7-4-8-12-15/h4,7-8,11-12,14,23H,3,5-6,9-10,13H2,1-2H3,(H,25,26)
InChIKeyPOUAVDPFIPNUCW-UHFFFAOYSA-N
XLogP5.70
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid (CID 11199926) is 6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid is CN(C)Cc1c(C(=O)O)sc2c(C3CCCCC3)c(-c3ccccc3)[nH]c12.
What is the InChIKey of 6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is POUAVDPFIPNUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-24(2)13-16-19-21(27-20(16)22(25)26)17(14-9-5-3-6-10-14)18(23-19)15-11-7-4-8-12-15/h4,7-8,11-12,14,23H,3,5-6,9-10,13H2,1-2H3,(H,25,26).
What are the key properties of 6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 382.53 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11199926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).