6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid

C34H35N5O3S — CID 25031449

IUPAC6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1ccnc(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4CC(=O)N4CCNCC4)ccc3n2)c1
InChIInChI=1S/C34H35N5O3S/c1-21-11-12-36-27(17-21)26-10-7-23-18-24(8-9-25(23)37-26)32-31(22-5-3-2-4-6-22)33-28(19-29(43-33)34(41)42)39(32)20-30(40)38-15-13-35-14-16-38/h7-12,17-19,22,35H,2-6,13-16,20H2,1H3,(H,41,42)
InChIKeyLKIAZVHZQUBZRS-UHFFFAOYSA-N
MW593.75 g/mol
LogP6.47
Rot. Bonds6

About 6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 25031449) has the molecular formula C34H35N5O3S and a molecular weight of 593.75 g/mol. Its IUPAC name is 6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID25031449
Molecular FormulaC34H35N5O3S
Molecular Weight593.75 g/mol
Exact Mass593.25
IUPAC Name6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1ccnc(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4CC(=O)N4CCNCC4)ccc3n2)c1
InChIInChI=1S/C34H35N5O3S/c1-21-11-12-36-27(17-21)26-10-7-23-18-24(8-9-25(23)37-26)32-31(22-5-3-2-4-6-22)33-28(19-29(43-33)34(41)42)39(32)20-30(40)38-15-13-35-14-16-38/h7-12,17-19,22,35H,2-6,13-16,20H2,1H3,(H,41,42)
InChIKeyLKIAZVHZQUBZRS-UHFFFAOYSA-N
XLogP6.47
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 25031449) is 6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is Cc1ccnc(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4CC(=O)N4CCNCC4)ccc3n2)c1.
What is the InChIKey of 6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is LKIAZVHZQUBZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O3S/c1-21-11-12-36-27(17-21)26-10-7-23-18-24(8-9-25(23)37-26)32-31(22-5-3-2-4-6-22)33-28(19-29(43-33)34(41)42)39(32)20-30(40)38-15-13-35-14-16-38/h7-12,17-19,22,35H,2-6,13-16,20H2,1H3,(H,41,42).
What are the key properties of 6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 593.75 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 25031449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).