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

C36H31N3O4S — CID 69224965

IUPAC5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2ccc3cc(-c4c(-c5ccccc5)c5sc(C(=O)O)cc5n4CC(=O)N4CCCCC4)ccc3n2)cc1
InChIInChI=1S/C36H31N3O4S/c1-43-27-14-10-23(11-15-27)28-16-12-25-20-26(13-17-29(25)37-28)34-33(24-8-4-2-5-9-24)35-30(21-31(44-35)36(41)42)39(34)22-32(40)38-18-6-3-7-19-38/h2,4-5,8-17,20-21H,3,6-7,18-19,22H2,1H3,(H,41,42)
InChIKeyHHNIECWVHFFJPD-UHFFFAOYSA-N
MW601.73 g/mol
LogP7.97
Rot. Bonds7

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

5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 69224965) has the molecular formula C36H31N3O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID69224965
Molecular FormulaC36H31N3O4S
Molecular Weight601.73 g/mol
Exact Mass601.20
IUPAC Name5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2ccc3cc(-c4c(-c5ccccc5)c5sc(C(=O)O)cc5n4CC(=O)N4CCCCC4)ccc3n2)cc1
InChIInChI=1S/C36H31N3O4S/c1-43-27-14-10-23(11-15-27)28-16-12-25-20-26(13-17-29(25)37-28)34-33(24-8-4-2-5-9-24)35-30(21-31(44-35)36(41)42)39(34)22-32(40)38-18-6-3-7-19-38/h2,4-5,8-17,20-21H,3,6-7,18-19,22H2,1H3,(H,41,42)
InChIKeyHHNIECWVHFFJPD-UHFFFAOYSA-N
XLogP7.97
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 69224965) is 5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is COc1ccc(-c2ccc3cc(-c4c(-c5ccccc5)c5sc(C(=O)O)cc5n4CC(=O)N4CCCCC4)ccc3n2)cc1.
What is the InChIKey of 5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is HHNIECWVHFFJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O4S/c1-43-27-14-10-23(11-15-27)28-16-12-25-20-26(13-17-29(25)37-28)34-33(24-8-4-2-5-9-24)35-30(21-31(44-35)36(41)42)39(34)22-32(40)38-18-6-3-7-19-38/h2,4-5,8-17,20-21H,3,6-7,18-19,22H2,1H3,(H,41,42).
What are the key properties of 5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 601.73 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69224965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).