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

C34H29N5O3S — CID 69224300

IUPAC5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1ccnc(-c2ccc3cc(-c4c(-c5ccccc5)c5sc(C(=O)O)cc5n4CC(=O)N4CCNCC4)ccc3n2)c1
InChIInChI=1S/C34H29N5O3S/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/h2-12,17-19,35H,13-16,20H2,1H3,(H,41,42)
InChIKeyHQIVOIITFAUNFW-UHFFFAOYSA-N
MW587.71 g/mol
LogP6.09
Rot. Bonds6

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

5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 69224300) has the molecular formula C34H29N5O3S and a molecular weight of 587.71 g/mol. Its IUPAC name is 5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID69224300
Molecular FormulaC34H29N5O3S
Molecular Weight587.71 g/mol
Exact Mass587.20
IUPAC Name5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1ccnc(-c2ccc3cc(-c4c(-c5ccccc5)c5sc(C(=O)O)cc5n4CC(=O)N4CCNCC4)ccc3n2)c1
InChIInChI=1S/C34H29N5O3S/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/h2-12,17-19,35H,13-16,20H2,1H3,(H,41,42)
InChIKeyHQIVOIITFAUNFW-UHFFFAOYSA-N
XLogP6.09
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 69224300) is 5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)-6-phenylthieno[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 5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is HQIVOIITFAUNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O3S/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/h2-12,17-19,35H,13-16,20H2,1H3,(H,41,42).
What are the key properties of 5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 587.71 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methyl-2-pyridinyl)quinolin-6-yl]-4-(2-oxo-2-piperazin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69224300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).