6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid

C25H30N2O2S — CID 11203463

IUPAC6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccccc1)n2CCN1CCCC1
InChIInChI=1S/C25H30N2O2S/c28-25(29)21-17-20-24(30-21)22(18-9-3-1-4-10-18)23(19-11-5-2-6-12-19)27(20)16-15-26-13-7-8-14-26/h2,5-6,11-12,17-18H,1,3-4,7-10,13-16H2,(H,28,29)
InChIKeyWSCFVXWNUSBSLG-UHFFFAOYSA-N
MW422.59 g/mol
LogP6.21
Rot. Bonds6

About 6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11203463) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is 6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11203463
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccccc1)n2CCN1CCCC1
InChIInChI=1S/C25H30N2O2S/c28-25(29)21-17-20-24(30-21)22(18-9-3-1-4-10-18)23(19-11-5-2-6-12-19)27(20)16-15-26-13-7-8-14-26/h2,5-6,11-12,17-18H,1,3-4,7-10,13-16H2,(H,28,29)
InChIKeyWSCFVXWNUSBSLG-UHFFFAOYSA-N
XLogP6.21
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 11203463) is 6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is O=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccccc1)n2CCN1CCCC1.
What is the InChIKey of 6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is WSCFVXWNUSBSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c28-25(29)21-17-20-24(30-21)22(18-9-3-1-4-10-18)23(19-11-5-2-6-12-19)27(20)16-15-26-13-7-8-14-26/h2,5-6,11-12,17-18H,1,3-4,7-10,13-16H2,(H,28,29).
What are the key properties of 6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 422.59 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11203463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).