6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid

C30H36FN3O3S — CID 11364672

IUPAC6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(F)cc1)n2CC(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C30H36FN3O3S/c31-22-10-8-21(9-11-22)28-27(20-6-2-1-3-7-20)29-24(18-25(38-29)30(36)37)34(28)19-26(35)33-16-12-23(13-17-33)32-14-4-5-15-32/h8-11,18,20,23H,1-7,12-17,19H2,(H,36,37)
InChIKeyZBRHTWQOCJIYSW-UHFFFAOYSA-N
MW537.70 g/mol
LogP6.34
Rot. Bonds6

About 6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11364672) has the molecular formula C30H36FN3O3S and a molecular weight of 537.70 g/mol. Its IUPAC name is 6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11364672
Molecular FormulaC30H36FN3O3S
Molecular Weight537.70 g/mol
Exact Mass537.25
IUPAC Name6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(F)cc1)n2CC(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C30H36FN3O3S/c31-22-10-8-21(9-11-22)28-27(20-6-2-1-3-7-20)29-24(18-25(38-29)30(36)37)34(28)19-26(35)33-16-12-23(13-17-33)32-14-4-5-15-32/h8-11,18,20,23H,1-7,12-17,19H2,(H,36,37)
InChIKeyZBRHTWQOCJIYSW-UHFFFAOYSA-N
XLogP6.34
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 11364672) is 6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is O=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccc(F)cc1)n2CC(=O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of 6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is ZBRHTWQOCJIYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O3S/c31-22-10-8-21(9-11-22)28-27(20-6-2-1-3-7-20)29-24(18-25(38-29)30(36)37)34(28)19-26(35)33-16-12-23(13-17-33)32-14-4-5-15-32/h8-11,18,20,23H,1-7,12-17,19H2,(H,36,37).
What are the key properties of 6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 537.70 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-(4-fluorophenyl)-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11364672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).