5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

C35H28FN3O3S — CID 69225659

IUPAC5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCC1CCCN1C(=O)Cn1c(-c2ccc3nc(-c4ccc(F)cc4)ccc3c2)c(-c2ccccc2)c2sc(C(=O)O)cc21
InChIInChI=1S/C35H28FN3O3S/c1-21-6-5-17-38(21)31(40)20-39-29-19-30(35(41)42)43-34(29)32(23-7-3-2-4-8-23)33(39)25-12-16-28-24(18-25)11-15-27(37-28)22-9-13-26(36)14-10-22/h2-4,7-16,18-19,21H,5-6,17,20H2,1H3,(H,41,42)
InChIKeyIBFTVNZDHODCSU-UHFFFAOYSA-N
MW589.69 g/mol
LogP8.10
Rot. Bonds6

About 5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 69225659) has the molecular formula C35H28FN3O3S and a molecular weight of 589.69 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID69225659
Molecular FormulaC35H28FN3O3S
Molecular Weight589.69 g/mol
Exact Mass589.18
IUPAC Name5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCC1CCCN1C(=O)Cn1c(-c2ccc3nc(-c4ccc(F)cc4)ccc3c2)c(-c2ccccc2)c2sc(C(=O)O)cc21
InChIInChI=1S/C35H28FN3O3S/c1-21-6-5-17-38(21)31(40)20-39-29-19-30(35(41)42)43-34(29)32(23-7-3-2-4-8-23)33(39)25-12-16-28-24(18-25)11-15-27(37-28)22-9-13-26(36)14-10-22/h2-4,7-16,18-19,21H,5-6,17,20H2,1H3,(H,41,42)
InChIKeyIBFTVNZDHODCSU-UHFFFAOYSA-N
XLogP8.10
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 69225659) is 5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is CC1CCCN1C(=O)Cn1c(-c2ccc3nc(-c4ccc(F)cc4)ccc3c2)c(-c2ccccc2)c2sc(C(=O)O)cc21.
What is the InChIKey of 5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is IBFTVNZDHODCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28FN3O3S/c1-21-6-5-17-38(21)31(40)20-39-29-19-30(35(41)42)43-34(29)32(23-7-3-2-4-8-23)33(39)25-12-16-28-24(18-25)11-15-27(37-28)22-9-13-26(36)14-10-22/h2-4,7-16,18-19,21H,5-6,17,20H2,1H3,(H,41,42).
What are the key properties of 5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 589.69 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69225659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).